5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one

C24H30N6O2 — CID 66959325

About 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one

5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959325) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 66959325
• Molecular Formula: C24H30N6O2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.24
• IUPAC Name: 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
• SMILES: CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2)CC1
• InChI: InChI=1S/C24H30N6O2/c1-27-9-11-29(12-10-27)19-5-3-18(4-6-19)20-13-21-22(24(32)28(2)16-25-21)23(26-20)30-8-7-17(14-30)15-31/h3-6,13,16-17,31H,7-12,14-15H2,1-2H3/t17-/m0/s1
• InChIKey: KWCMVLZOYMHURM-KRWDZBQOSA-N
• XLogP: 1.57
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 66959325) is 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)cc2)CC1.

What is the InChIKey of 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is KWCMVLZOYMHURM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-27-9-11-29(12-10-27)19-5-3-18(4-6-19)20-13-21-22(24(32)28(2)16-25-21)23(26-20)30-8-7-17(14-30)15-31/h3-6,13,16-17,31H,7-12,14-15H2,1-2H3/t17-/m0/s1.

What are the key properties of 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one?

5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 434.54 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).