1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid

C45H49Cl2N11O3 — CID 159922990

About 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid

1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid (PubChem CID 159922990) has the molecular formula C45H49Cl2N11O3 and a molecular weight of 862.87 g/mol. Its IUPAC name is 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid.

Molecular Properties

• Compound Name: 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid
• PubChem CID: 159922990
• Molecular Formula: C45H49Cl2N11O3
• Molecular Weight: 862.87 g/mol
• Exact Mass: 861.34
• IUPAC Name: 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C)c4C)c(Cl)cc23)CC1.C=CC(=O)O.Cc1cc(N)nc(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)c1C
• InChI: InChI=1S/C22H23ClN6O.C20H22ClN5.C3H4O2/c1-4-20(30)28-5-7-29(8-6-28)22-16-10-17(23)15(11-18(16)25-12-26-22)21-14(3)13(2)9-19(24)27-21;1-12-8-18(22)25-19(13(12)2)14-10-17-15(9-16(14)21)20(24-11-23-17)26-6-4-3-5-7-26;1-2-3(4)5/h4,9-12H,1,5-8H2,2-3H3,(H2,24,27);8-11H,3-7H2,1-2H3,(H2,22,25);2H,1H2,(H,4,5)
• InChIKey: NYQNZDKRAQYWLE-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 193.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.87
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid?

The IUPAC name of 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid (CID 159922990) is 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid.

What is the SMILES notation for 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid?

The canonical SMILES for 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C)c4C)c(Cl)cc23)CC1.C=CC(=O)O.Cc1cc(N)nc(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)c1C.

What is the InChIKey of 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid?

The InChIKey is NYQNZDKRAQYWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O.C20H22ClN5.C3H4O2/c1-4-20(30)28-5-7-29(8-6-28)22-16-10-17(23)15(11-18(16)25-12-26-22)21-14(3)13(2)9-19(24)27-21;1-12-8-18(22)25-19(13(12)2)14-10-17-15(9-16(14)21)20(24-11-23-17)26-6-4-3-5-7-26;1-2-3(4)5/h4,9-12H,1,5-8H2,2-3H3,(H2,24,27);8-11H,3-7H2,1-2H3,(H2,22,25);2H,1H2,(H,4,5).

What are the key properties of 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid?

1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid has a molecular weight of 862.87 g/mol, XLogP of 8.17, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(6-amino-3,4-dimethyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4,5-dimethylpyridin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 159922990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).