N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

C22H26N8O2 — CID 169148652

About N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 169148652) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 169148652
• Molecular Formula: C22H26N8O2
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.22
• IUPAC Name: N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(N3CCC(c4nc5ncncc5c(=O)[nH]4)C3)CC2)cn1
• InChI: InChI=1S/C22H26N8O2/c1-23-22(32)18-3-2-16(10-25-18)29-8-5-15(6-9-29)30-7-4-14(12-30)19-27-20-17(21(31)28-19)11-24-13-26-20/h2-3,10-11,13-15H,4-9,12H2,1H3,(H,23,32)(H,24,26,27,28,31)
• InChIKey: ZOVBHIYVCAXINY-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (CID 169148652) is N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCC(N3CCC(c4nc5ncncc5c(=O)[nH]4)C3)CC2)cn1.

What is the InChIKey of N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is ZOVBHIYVCAXINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-23-22(32)18-3-2-16(10-25-18)29-8-5-15(6-9-29)30-7-4-14(12-30)19-27-20-17(21(31)28-19)11-24-13-26-20/h2-3,10-11,13-15H,4-9,12H2,1H3,(H,23,32)(H,24,26,27,28,31).

What are the key properties of N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[4-[3-(4-oxo-3H-pyrimido[4,5-d]pyrimidin-2-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169148652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).