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

C23H26Cl2N6O4 — CID 166958406

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

N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide (PubChem CID 166958406) has the molecular formula C23H26Cl2N6O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide
• PubChem CID: 166958406
• Molecular Formula: C23H26Cl2N6O4
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C23H26Cl2N6O4/c1-5-17(32)27-13-7-6-8-14(13)28-22-26-10-12-11-31(23(33)30(2)21(12)29-22)20-18(24)15(34-3)9-16(35-4)19(20)25/h5,9-10,13-14H,1,6-8,11H2,2-4H3,(H,27,32)(H,26,28,29)/t13-,14?/m0/s1
• InChIKey: PLAQMAIRXIMWMC-LSLKUGRBSA-N
• XLogP: 4.01
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide (CID 166958406) is N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide.

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

The canonical SMILES for N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@H]1CCCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is PLAQMAIRXIMWMC-LSLKUGRBSA-N. The full InChI is InChI=1S/C23H26Cl2N6O4/c1-5-17(32)27-13-7-6-8-14(13)28-22-26-10-12-11-31(23(33)30(2)21(12)29-22)20-18(24)15(34-3)9-16(35-4)19(20)25/h5,9-10,13-14H,1,6-8,11H2,2-4H3,(H,27,32)(H,26,28,29)/t13-,14?/m0/s1.

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

N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide has a molecular weight of 521.41 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 166958406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).