7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C30H30Cl2FN7O2S — CID 155345005

About 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 155345005) has the molecular formula C30H30Cl2FN7O2S and a molecular weight of 642.59 g/mol. Its IUPAC name is 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 155345005
• Molecular Formula: C30H30Cl2FN7O2S
• Molecular Weight: 642.59 g/mol
• Exact Mass: 641.15
• IUPAC Name: 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C30H30Cl2FN7O2S/c1-6-22(41)38-11-12-39(16(4)14-38)28-17-13-19(32)26(23-20(34)8-7-18(31)24(23)33)36-29(17)40(30(42)37-28)27-21(43-5)9-10-35-25(27)15(2)3/h6-10,13,15-16H,1,11-12,14,34H2,2-5H3
• InChIKey: YKKRKTYSLPFPEL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 155345005) is 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)C(C)C1.

What is the InChIKey of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is YKKRKTYSLPFPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN7O2S/c1-6-22(41)38-11-12-39(16(4)14-38)28-17-13-19(32)26(23-20(34)8-7-18(31)24(23)33)36-29(17)40(30(42)37-28)27-21(43-5)9-10-35-25(27)15(2)3/h6-10,13,15-16H,1,11-12,14,34H2,2-5H3.

What are the key properties of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 642.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 155345005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).