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

C29H31Cl2N7O4 — CID 90436868

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

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 90436868) has the molecular formula C29H31Cl2N7O4 and a molecular weight of 612.52 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 90436868
• Molecular Formula: C29H31Cl2N7O4
• Molecular Weight: 612.52 g/mol
• Exact Mass: 611.18
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1cccnc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C29H31Cl2N7O4/c1-4-23(39)34-19-9-5-6-10-20(19)35-28-33-14-18-16-37(26-24(30)21(41-2)12-22(42-3)25(26)31)29(40)38(27(18)36-28)15-17-8-7-11-32-13-17/h4,7-8,11-14,19-20H,1,5-6,9-10,15-16H2,2-3H3,(H,34,39)(H,33,35,36)
• InChIKey: SYMZSOSGRQISEQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 90436868) is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1cccnc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is SYMZSOSGRQISEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N7O4/c1-4-23(39)34-19-9-5-6-10-20(19)35-28-33-14-18-16-37(26-24(30)21(41-2)12-22(42-3)25(26)31)29(40)38(27(18)36-28)15-17-8-7-11-32-13-17/h4,7-8,11-14,19-20H,1,5-6,9-10,15-16H2,2-3H3,(H,34,39)(H,33,35,36).

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

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 612.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(pyridin-3-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 90436868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).