N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide

C32H42Cl2N8O5 — CID 130435623

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide (PubChem CID 130435623) has the molecular formula C32H42Cl2N8O5 and a molecular weight of 689.65 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide
• PubChem CID: 130435623
• Molecular Formula: C32H42Cl2N8O5
• Molecular Weight: 689.65 g/mol
• Exact Mass: 688.27
• IUPAC Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide
• SMILES: C=CC(=O)N(CCC)C1CN(C(=O)C2CCN(C)CC2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C32H42Cl2N8O5/c1-7-11-41(25(43)8-2)22-18-40(30(44)19-9-12-38(3)13-10-19)17-21(22)36-31-35-15-20-16-42(32(45)39(4)29(20)37-31)28-26(33)23(46-5)14-24(47-6)27(28)34/h8,14-15,19,21-22H,2,7,9-13,16-18H2,1,3-6H3,(H,35,36,37)
• InChIKey: WXSVPPTWMZPSKD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 123.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide?

The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide (CID 130435623) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide.

What is the SMILES notation for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide?

The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide is C=CC(=O)N(CCC)C1CN(C(=O)C2CCN(C)CC2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide?

The InChIKey is WXSVPPTWMZPSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl2N8O5/c1-7-11-41(25(43)8-2)22-18-40(30(44)19-9-12-38(3)13-10-19)17-21(22)36-31-35-15-20-16-42(32(45)39(4)29(20)37-31)28-26(33)23(46-5)14-24(47-6)27(28)34/h8,14-15,19,21-22H,2,7,9-13,16-18H2,1,3-6H3,(H,35,36,37).

What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide?

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide has a molecular weight of 689.65 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-propylprop-2-enamide is sourced from PubChem (CID 130435623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).