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

C25H30ClFN6O4 — CID 90436733

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

N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 90436733) has the molecular formula C25H30ClFN6O4 and a molecular weight of 533.00 g/mol. Its IUPAC name is N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 90436733
• Molecular Formula: C25H30ClFN6O4
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(CCF)C(=O)N(c1cc(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C25H30ClFN6O4/c1-4-21(34)29-17-7-5-6-8-18(17)30-24-28-13-15-14-33(25(35)32(10-9-27)23(15)31-24)19-11-16(36-2)12-20(37-3)22(19)26/h4,11-13,17-18H,1,5-10,14H2,2-3H3,(H,29,34)(H,28,30,31)
• InChIKey: LBJYQWZVWXAABV-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	4.09
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-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 90436733) is N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(CCF)C(=O)N(c1cc(OC)cc(OC)c1Cl)C2.

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

The InChIKey is LBJYQWZVWXAABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN6O4/c1-4-21(34)29-17-7-5-6-8-18(17)30-24-28-13-15-14-33(25(35)32(10-9-27)23(15)31-24)19-11-16(36-2)12-20(37-3)22(19)26/h4,11-13,17-18H,1,5-10,14H2,2-3H3,(H,29,34)(H,28,30,31).

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

N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 533.00 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2-chloro-3,5-dimethoxyphenyl)-1-(2-fluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 90436733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).