2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

C29H28N8O3 — CID 90210813

About 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210813) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90210813
• Molecular Formula: C29H28N8O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCC(c2ccc(Nc3ncc4cc(-c5cnc(-c6cocn6)nc5)c(=O)n(C5CCOC5)c4n3)cc2)C1
• InChI: InChI=1S/C29H28N8O3/c1-36-8-6-19(14-36)18-2-4-22(5-3-18)34-29-32-11-20-10-24(21-12-30-26(31-13-21)25-16-40-17-33-25)28(38)37(27(20)35-29)23-7-9-39-15-23/h2-5,10-13,16-17,19,23H,6-9,14-15H2,1H3,(H,32,34,35)
• InChIKey: YAIXPVWQUSUCCN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 124.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 90210813) is 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(Nc3ncc4cc(-c5cnc(-c6cocn6)nc5)c(=O)n(C5CCOC5)c4n3)cc2)C1.

What is the InChIKey of 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is YAIXPVWQUSUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-36-8-6-19(14-36)18-2-4-22(5-3-18)34-29-32-11-20-10-24(21-12-30-26(31-13-21)25-16-40-17-33-25)28(38)37(27(20)35-29)23-7-9-39-15-23/h2-5,10-13,16-17,19,23H,6-9,14-15H2,1H3,(H,32,34,35).

What are the key properties of 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 536.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(1,3-oxazol-4-yl)pyrimidin-5-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).