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

C26H27Cl2N9O4 — CID 86269588

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-pyrimidin-4-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-pyrimidin-4-ylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 86269588) has the molecular formula C26H27Cl2N9O4 and a molecular weight of 600.47 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-pyrimidin-4-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-pyrimidin-4-ylpyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 86269588
• Molecular Formula: C26H27Cl2N9O4
• Molecular Weight: 600.47 g/mol
• Exact Mass: 599.16
• 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-pyrimidin-4-ylpyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(c2ccncn2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C26H27Cl2N9O4/c1-5-20(38)32-15-11-36(19-6-7-29-13-31-19)12-16(15)33-25-30-9-14-10-37(26(39)35(2)24(14)34-25)23-21(27)17(40-3)8-18(41-4)22(23)28/h5-9,13,15-16H,1,10-12H2,2-4H3,(H,32,38)(H,30,33,34)
• InChIKey: OIAAQMYTAXVQOD-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-pyrimidin-4-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-pyrimidin-4-ylpyrrolidin-3-yl]prop-2-enamide (CID 86269588) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-pyrimidin-4-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-pyrimidin-4-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-pyrimidin-4-ylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2ccncn2)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-pyrimidin-4-ylpyrrolidin-3-yl]prop-2-enamide?

The InChIKey is OIAAQMYTAXVQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N9O4/c1-5-20(38)32-15-11-36(19-6-7-29-13-31-19)12-16(15)33-25-30-9-14-10-37(26(39)35(2)24(14)34-25)23-21(27)17(40-3)8-18(41-4)22(23)28/h5-9,13,15-16H,1,10-12H2,2-4H3,(H,32,38)(H,30,33,34).

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-pyrimidin-4-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-pyrimidin-4-ylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 600.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-pyrimidin-4-ylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 86269588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).