3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H35ClN8O3 — CID 141384802

About 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 141384802) has the molecular formula C31H35ClN8O3 and a molecular weight of 603.13 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 141384802
• Molecular Formula: C31H35ClN8O3
• Molecular Weight: 603.13 g/mol
• Exact Mass: 602.25
• IUPAC Name: 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC[C@H](N2C(=O)N(c3cccc(Cl)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
• InChI: InChI=1S/C31H35ClN8O3/c1-4-28(41)38-11-10-25(20-38)40-29-21(19-39(31(40)42)24-7-5-6-22(32)16-24)18-33-30(35-29)34-26-9-8-23(17-27(26)43-3)37-14-12-36(2)13-15-37/h4-9,16-18,25H,1,10-15,19-20H2,2-3H3,(H,33,34,35)/t25-/m0/s1
• InChIKey: ZGWAQSHUNOOTCS-VWLOTQADSA-N
• XLogP: 4.37
• TPSA: 97.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.13
LogP ≤ 5	4.37
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 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 141384802) is 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)N1CC[C@H](N2C(=O)N(c3cccc(Cl)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1.

What is the InChIKey of 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ZGWAQSHUNOOTCS-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35ClN8O3/c1-4-28(41)38-11-10-25(20-38)40-29-21(19-39(31(40)42)24-7-5-6-22(32)16-24)18-33-30(35-29)34-26-9-8-23(17-27(26)43-3)37-14-12-36(2)13-15-37/h4-9,16-18,25H,1,10-15,19-20H2,2-3H3,(H,33,34,35)/t25-/m0/s1.

What are the key properties of 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 603.13 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 141384802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).