2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one

C25H31ClN8O2 — CID 88567657

About 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one

2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 88567657) has the molecular formula C25H31ClN8O2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 88567657
• Molecular Formula: C25H31ClN8O2
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one
• SMILES: CC[C@H]1CN(c2nc3ncccc3c(=O)n2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C25H31ClN8O2/c1-3-16-15-33(25-30-22-19(5-4-10-28-22)23(35)31(25)2)13-14-34(16)17-8-11-32(12-9-17)24(36)18-6-7-20(26)29-21(18)27/h4-7,10,16-17H,3,8-9,11-15H2,1-2H3,(H2,27,29)/t16-/m0/s1
• InChIKey: BJACWCCJVNFJCQ-INIZCTEOSA-N
• XLogP: 2.16
• TPSA: 113.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one (CID 88567657) is 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one is CC[C@H]1CN(c2nc3ncccc3c(=O)n2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.

What is the InChIKey of 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?

The InChIKey is BJACWCCJVNFJCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31ClN8O2/c1-3-16-15-33(25-30-22-19(5-4-10-28-22)23(35)31(25)2)13-14-34(16)17-8-11-32(12-9-17)24(36)18-6-7-20(26)29-21(18)27/h4-7,10,16-17H,3,8-9,11-15H2,1-2H3,(H2,27,29)/t16-/m0/s1.

What are the key properties of 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?

2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 511.03 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 88567657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).