6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C28H24ClN7O2 — CID 78110872

About 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 78110872) has the molecular formula C28H24ClN7O2 and a molecular weight of 526.00 g/mol. Its IUPAC name is 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 78110872
• Molecular Formula: C28H24ClN7O2
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.17
• IUPAC Name: 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1nccnc1-c1ccc(-c2cc3cnc(NC4CCOC4)nc3n(Cc3ccncc3)c2=O)c(Cl)c1
• InChI: InChI=1S/C28H24ClN7O2/c1-17-25(32-10-9-31-17)19-2-3-22(24(29)13-19)23-12-20-14-33-28(34-21-6-11-38-16-21)35-26(20)36(27(23)37)15-18-4-7-30-8-5-18/h2-5,7-10,12-14,21H,6,11,15-16H2,1H3,(H,33,34,35)
• InChIKey: AKJKNIDQNMSBCZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 78110872) is 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is Cc1nccnc1-c1ccc(-c2cc3cnc(NC4CCOC4)nc3n(Cc3ccncc3)c2=O)c(Cl)c1.

What is the InChIKey of 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AKJKNIDQNMSBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7O2/c1-17-25(32-10-9-31-17)19-2-3-22(24(29)13-19)23-12-20-14-33-28(34-21-6-11-38-16-21)35-26(20)36(27(23)37)15-18-4-7-30-8-5-18/h2-5,7-10,12-14,21H,6,11,15-16H2,1H3,(H,33,34,35).

What are the key properties of 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 526.00 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(oxolan-3-ylamino)-8-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 78110872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).