6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one

C27H29ClIN7O — CID 166170812

About 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166170812) has the molecular formula C27H29ClIN7O and a molecular weight of 629.93 g/mol. Its IUPAC name is 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 166170812
• Molecular Formula: C27H29ClIN7O
• Molecular Weight: 629.93 g/mol
• Exact Mass: 629.12
• IUPAC Name: 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(I)CC3)nc21
• InChI: InChI=1S/C27H29ClIN7O/c1-3-36-25-20(15-32-27(34-25)31-9-6-18-7-10-35(29)11-8-18)12-22(26(36)37)21-5-4-19(13-23(21)28)24-16-30-14-17(2)33-24/h4-5,12-16,18H,3,6-11H2,1-2H3,(H,31,32,34)
• InChIKey: BANZVVVDCXPDAR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.93
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one (CID 166170812) is 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(I)CC3)nc21.

What is the InChIKey of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BANZVVVDCXPDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClIN7O/c1-3-36-25-20(15-32-27(34-25)31-9-6-18-7-10-35(29)11-8-18)12-22(26(36)37)21-5-4-19(13-23(21)28)24-16-30-14-17(2)33-24/h4-5,12-16,18H,3,6-11H2,1-2H3,(H,31,32,34).

What are the key properties of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 629.93 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-iodopiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166170812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).