2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C28H33N7O3 — CID 156511103

About 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156511103) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 156511103
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)C[C@@H]5C)cc4)nc32)C1
• InChI: InChI=1S/C28H33N7O3/c1-4-25(37)33-17-21(18-33)11-12-35-26(38)10-5-22-15-29-28(31-27(22)35)30-23-6-8-24(9-7-23)34-14-13-32(20(3)36)16-19(34)2/h4-10,15,19,21H,1,11-14,16-18H2,2-3H3,(H,29,30,31)/t19-/m0/s1
• InChIKey: CJLZIKXVQFSTSK-IBGZPJMESA-N
• XLogP: 2.63
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 156511103) is 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)C[C@@H]5C)cc4)nc32)C1.

What is the InChIKey of 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CJLZIKXVQFSTSK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33N7O3/c1-4-25(37)33-17-21(18-33)11-12-35-26(38)10-5-22-15-29-28(31-27(22)35)30-23-6-8-24(9-7-23)34-14-13-32(20(3)36)16-19(34)2/h4-10,15,19,21H,1,11-14,16-18H2,2-3H3,(H,29,30,31)/t19-/m0/s1.

What are the key properties of 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 515.62 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156511103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).