1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid

C47H49Cl2F6N13O3 — CID 162052218

IUPAC1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2nc(NC)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CNc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)cc2n1
InChIInChI=1S/C23H23ClF3N7O.C21H22ClF3N6.C3H4O2/c1-4-18(35)33-5-7-34(8-6-33)21-14-10-15(24)13(11-16(14)30-22(29-3)32-21)20-19(23(25,26)27)12(2)9-17(28)31-20;1-11-8-16(26)29-18(17(11)21(23,24)25)12-10-15-13(9-14(12)22)19(30-20(27-2)28-15)31-6-4-3-5-7-31;1-2-3(4)5/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31)(H,29,30,32);8-10H,3-7H2,1-2H3,(H2,26,29)(H,27,28,30);2H,1H2,(H,4,5)
InChIKeyYYRRHULPGKLHMC-UHFFFAOYSA-N
MW1028.89 g/mol
LogP9.67
Rot. Bonds8

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid (PubChem CID 162052218) has the molecular formula C47H49Cl2F6N13O3 and a molecular weight of 1028.89 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid
PubChem CID162052218
Molecular FormulaC47H49Cl2F6N13O3
Molecular Weight1028.89 g/mol
Exact Mass1027.34
IUPAC Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2nc(NC)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CNc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)cc2n1
InChIInChI=1S/C23H23ClF3N7O.C21H22ClF3N6.C3H4O2/c1-4-18(35)33-5-7-34(8-6-33)21-14-10-15(24)13(11-16(14)30-22(29-3)32-21)20-19(23(25,26)27)12(2)9-17(28)31-20;1-11-8-16(26)29-18(17(11)21(23,24)25)12-10-15-13(9-14(12)22)19(30-20(27-2)28-15)31-6-4-3-5-7-31;1-2-3(4)5/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31)(H,29,30,32);8-10H,3-7H2,1-2H3,(H2,26,29)(H,27,28,30);2H,1H2,(H,4,5)
InChIKeyYYRRHULPGKLHMC-UHFFFAOYSA-N
XLogP9.67
TPSA217.53 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.89
LogP ≤ 59.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

US11236068, Example 54
CID 146624813
US11236068, Example 8
CID 146624818
US11236068, Example 79a
CID 146624829
US11236068, Example 19
CID 146624830
US11236068, Example 46b
CID 146624832
US11236068, Example 41
CID 146624849
US11236068, Example 51
CID 146624852
US11236068, Example 85
CID 146624877
US11236068, Example 25
CID 146624921
US11236068, Example 9
CID 146624925
US11236068, Example 30
CID 146624926
US11236068, Example 32
CID 146624951

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid?
The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid (CID 162052218) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid.
What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid?
The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2nc(NC)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.CNc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)cc(C)c3C(F)(F)F)cc2n1.
What is the InChIKey of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid?
The InChIKey is YYRRHULPGKLHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O.C21H22ClF3N6.C3H4O2/c1-4-18(35)33-5-7-34(8-6-33)21-14-10-15(24)13(11-16(14)30-22(29-3)32-21)20-19(23(25,26)27)12(2)9-17(28)31-20;1-11-8-16(26)29-18(17(11)21(23,24)25)12-10-15-13(9-14(12)22)19(30-20(27-2)28-15)31-6-4-3-5-7-31;1-2-3(4)5/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31)(H,29,30,32);8-10H,3-7H2,1-2H3,(H2,26,29)(H,27,28,30);2H,1H2,(H,4,5).
What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid?
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid has a molecular weight of 1028.89 g/mol, XLogP of 9.67, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(methylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-N-methyl-4-piperidin-1-ylquinazolin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 162052218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).