N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide

C27H28Cl2N8O4 — CID 86269381

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl]prop-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-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 86269381) has the molecular formula C27H28Cl2N8O4 and a molecular weight of 599.48 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-pyridin-2-ylpyrrolidin-3-yl]prop-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-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 86269381
• Molecular Formula: C27H28Cl2N8O4
• Molecular Weight: 599.48 g/mol
• Exact Mass: 598.16
• 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-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(c2ccccn2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C27H28Cl2N8O4/c1-5-21(38)32-16-13-36(20-8-6-7-9-30-20)14-17(16)33-26-31-11-15-12-37(27(39)35(2)25(15)34-26)24-22(28)18(40-3)10-19(41-4)23(24)29/h5-11,16-17H,1,12-14H2,2-4H3,(H,32,38)(H,31,33,34)
• InChIKey: IBQPWYMGSRAHDA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
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-pyridin-2-ylpyrrolidin-3-yl]prop-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-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide (CID 86269381) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-pyridin-2-ylpyrrolidin-3-yl]prop-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-pyridin-2-ylpyrrolidin-3-yl]prop-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-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2ccccn2)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-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide?

The InChIKey is IBQPWYMGSRAHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N8O4/c1-5-21(38)32-16-13-36(20-8-6-7-9-30-20)14-17(16)33-26-31-11-15-12-37(27(39)35(2)25(15)34-26)24-22(28)18(40-3)10-19(41-4)23(24)29/h5-11,16-17H,1,12-14H2,2-4H3,(H,32,38)(H,31,33,34).

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-pyridin-2-ylpyrrolidin-3-yl]prop-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-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 599.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 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-pyridin-2-ylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 86269381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).