sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide

C110H94Cl5F18N32NaO8 — CID 159661869

IUPACsodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide
SMILESC=C(F)C(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.Nc1ccc(C(F)(F)F)c(-c2cc3nc[nH]c(=O)c3cc2Cl)n1.[C-]#[N+]C1CCCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C1.[C-]#[N+]C1CCCNC1.[C-]#[N+][C@@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.[C-]#[N+][C@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.[Na+].[OH-]
InChIInChI=1S/C23H24ClF3N6O2.2C22H16ClF4N7O.C20H16ClF3N6.C14H8ClF3N4O.C6H10N2.C3H3FO2.Na.H2O/c1-22(2,3)35-21(34)33-8-6-32(7-9-33)20-14-10-16(24)13(11-17(14)29-12-30-20)19-15(23(25,26)27)4-5-18(28)31-19;2*1-11(24)21(35)34-6-5-33(9-18(34)29-2)20-13-7-15(23)12(8-16(13)30-10-31-20)19-14(22(25,26)27)3-4-17(28)32-19;1-26-11-3-2-6-30(9-11)19-13-7-15(21)12(8-16(13)27-10-28-19)18-14(20(22,23)24)4-5-17(25)29-18;15-9-3-7-10(20-5-21-13(7)23)4-6(9)12-8(14(16,17)18)1-2-11(19)22-12;1-7-6-3-2-4-8-5-6;1-2(4)3(5)6;;/h4-5,10-12H,6-9H2,1-3H3,(H2,28,31);2*3-4,7-8,10,18H,1,5-6,9H2,(H2,28,32);4-5,7-8,10-11H,2-3,6,9H2,(H2,25,29);1-5H,(H2,19,22)(H,20,21,23);6,8H,2-5H2;1H2,(H,5,6);;1H2/q;;;;;;;+1;/p-1/t;2*18-;;;;;;/m.10....../s1
InChIKeyMSXKGWJZUUVDLY-BYNLUQMZSA-M
MW2534.40 g/mol
LogP19.76
Rot. Bonds12

About sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide

sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide (PubChem CID 159661869) has the molecular formula C110H94Cl5F18N32NaO8 and a molecular weight of 2534.40 g/mol. Its IUPAC name is sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide.

Molecular Properties

Compound Namesodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide
PubChem CID159661869
Molecular FormulaC110H94Cl5F18N32NaO8
Molecular Weight2534.40 g/mol
Exact Mass2530.60
IUPAC Namesodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide
SMILESC=C(F)C(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.Nc1ccc(C(F)(F)F)c(-c2cc3nc[nH]c(=O)c3cc2Cl)n1.[C-]#[N+]C1CCCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C1.[C-]#[N+]C1CCCNC1.[C-]#[N+][C@@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.[C-]#[N+][C@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.[Na+].[OH-]
InChIInChI=1S/C23H24ClF3N6O2.2C22H16ClF4N7O.C20H16ClF3N6.C14H8ClF3N4O.C6H10N2.C3H3FO2.Na.H2O/c1-22(2,3)35-21(34)33-8-6-32(7-9-33)20-14-10-16(24)13(11-17(14)29-12-30-20)19-15(23(25,26)27)4-5-18(28)31-19;2*1-11(24)21(35)34-6-5-33(9-18(34)29-2)20-13-7-15(23)12(8-16(13)30-10-31-20)19-14(22(25,26)27)3-4-17(28)32-19;1-26-11-3-2-6-30(9-11)19-13-7-15(21)12(8-16(13)27-10-28-19)18-14(20(22,23)24)4-5-17(25)29-18;15-9-3-7-10(20-5-21-13(7)23)4-6(9)12-8(14(16,17)18)1-2-11(19)22-12;1-7-6-3-2-4-8-5-6;1-2(4)3(5)6;;/h4-5,10-12H,6-9H2,1-3H3,(H2,28,31);2*3-4,7-8,10,18H,1,5-6,9H2,(H2,28,32);4-5,7-8,10-11H,2-3,6,9H2,(H2,25,29);1-5H,(H2,19,22)(H,20,21,23);6,8H,2-5H2;1H2,(H,5,6);;1H2/q;;;;;;;+1;/p-1/t;2*18-;;;;;;/m.10....../s1
InChIKeyMSXKGWJZUUVDLY-BYNLUQMZSA-M
XLogP19.76
TPSA523.31 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds12
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002534.40
LogP ≤ 519.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 159426323
sodium;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-(oxiran-2-yl)methanone;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;3-isocyanopiperidine;oxirane-2-carboxylic acid;hydroxide
CID 160628114
tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 146624950
tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625086
6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 159199104
4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 155267470
1-[3-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]azetidin-1-yl]prop-2-en-1-one
CID 146624900
tert-butyl 4-[6-chloro-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 159069745
6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;sulfur dioxide
CID 159199103
tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118011155
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylazetidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R)-1-methylazetidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158578594
6-(6-chloro-4-piperazin-1-ylquinazolin-7-yl)-N-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 146624860

Frequently Asked Questions

What is the IUPAC name of sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide?
The IUPAC name of sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide (CID 159661869) is sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide.
What is the SMILES notation for sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide?
The canonical SMILES for sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide is C=C(F)C(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.Nc1ccc(C(F)(F)F)c(-c2cc3nc[nH]c(=O)c3cc2Cl)n1.[C-]#[N+]C1CCCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C1.[C-]#[N+]C1CCCNC1.[C-]#[N+][C@@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.[C-]#[N+][C@H]1CN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CCN1C(=O)C(=C)F.[Na+].[OH-].
What is the InChIKey of sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide?
The InChIKey is MSXKGWJZUUVDLY-BYNLUQMZSA-M. The full InChI is InChI=1S/C23H24ClF3N6O2.2C22H16ClF4N7O.C20H16ClF3N6.C14H8ClF3N4O.C6H10N2.C3H3FO2.Na.H2O/c1-22(2,3)35-21(34)33-8-6-32(7-9-33)20-14-10-16(24)13(11-17(14)29-12-30-20)19-15(23(25,26)27)4-5-18(28)31-19;2*1-11(24)21(35)34-6-5-33(9-18(34)29-2)20-13-7-15(23)12(8-16(13)30-10-31-20)19-14(22(25,26)27)3-4-17(28)32-19;1-26-11-3-2-6-30(9-11)19-13-7-15(21)12(8-16(13)27-10-28-19)18-14(20(22,23)24)4-5-17(25)29-18;15-9-3-7-10(20-5-21-13(7)23)4-6(9)12-8(14(16,17)18)1-2-11(19)22-12;1-7-6-3-2-4-8-5-6;1-2(4)3(5)6;;/h4-5,10-12H,6-9H2,1-3H3,(H2,28,31);2*3-4,7-8,10,18H,1,5-6,9H2,(H2,28,32);4-5,7-8,10-11H,2-3,6,9H2,(H2,25,29);1-5H,(H2,19,22)(H,20,21,23);6,8H,2-5H2;1H2,(H,5,6);;1H2/q;;;;;;;+1;/p-1/t;2*18-;;;;;;/m.10....../s1.
What are the key properties of sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide?
sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide has a molecular weight of 2534.40 g/mol, XLogP of 19.76, 12 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-3H-quinazolin-4-one;1-[(2S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;1-[(2R)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-isocyanopiperazin-1-yl]-2-fluoroprop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-4-(3-isocyanopiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;2-fluoroprop-2-enoic acid;3-isocyanopiperidine;hydroxide is sourced from PubChem (CID 159661869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).