butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate

C30H36ClF3N6O2 — CID 175577048

IUPACbutane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate
SMILESCCCC.Cc1cc(N)nc(-c2cc3ncnc(C4(C#N)CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C26H26ClF3N6O2.C4H10/c1-14-9-19(32)35-21(20(14)26(28,29)30)15-11-18-16(10-17(15)27)22(34-13-33-18)25(12-31)5-7-36(8-6-25)23(37)38-24(2,3)4;1-3-4-2/h9-11,13H,5-8H2,1-4H3,(H2,32,35);3-4H2,1-2H3
InChIKeyJCLAJNVGYYKMDA-UHFFFAOYSA-N
MW605.11 g/mol
LogP7.85
Rot. Bonds3

About butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate

butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate (PubChem CID 175577048) has the molecular formula C30H36ClF3N6O2 and a molecular weight of 605.11 g/mol. Its IUPAC name is butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namebutane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate
PubChem CID175577048
Molecular FormulaC30H36ClF3N6O2
Molecular Weight605.11 g/mol
Exact Mass604.25
IUPAC Namebutane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate
SMILESCCCC.Cc1cc(N)nc(-c2cc3ncnc(C4(C#N)CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C26H26ClF3N6O2.C4H10/c1-14-9-19(32)35-21(20(14)26(28,29)30)15-11-18-16(10-17(15)27)22(34-13-33-18)25(12-31)5-7-36(8-6-25)23(37)38-24(2,3)4;1-3-4-2/h9-11,13H,5-8H2,1-4H3,(H2,32,35);3-4H2,1-2H3
InChIKeyJCLAJNVGYYKMDA-UHFFFAOYSA-N
XLogP7.85
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.11
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
CID 146625138
tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625086
tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175085391
tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 146625059
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-cyano-4-(4-fluoro-5-triethylsilyl-2-pyridinyl)piperidine-1-carboxylate
CID 44514533
4-(7-chloroquinazolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 150881837
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
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-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
CID 59551761

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate?
The IUPAC name of butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate (CID 175577048) is butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate is CCCC.Cc1cc(N)nc(-c2cc3ncnc(C4(C#N)CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F.
What is the InChIKey of butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate?
The InChIKey is JCLAJNVGYYKMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O2.C4H10/c1-14-9-19(32)35-21(20(14)26(28,29)30)15-11-18-16(10-17(15)27)22(34-13-33-18)25(12-31)5-7-36(8-6-25)23(37)38-24(2,3)4;1-3-4-2/h9-11,13H,5-8H2,1-4H3,(H2,32,35);3-4H2,1-2H3.
What are the key properties of butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate?
butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate has a molecular weight of 605.11 g/mol, XLogP of 7.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 175577048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).