7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H33FN6O3 — CID 18444853

IUPAC7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1
InChIInChI=1S/C25H33FN6O3/c1-34-19-11-20(22(26)21(12-19)35-2)31-14-15-13-28-24(29-17-9-7-16(27)8-10-17)30-23(15)32(25(31)33)18-5-3-4-6-18/h11-13,16-18H,3-10,14,27H2,1-2H3,(H,28,29,30)
InChIKeyBSDYNHLPDRYBDZ-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.20
Rot. Bonds6

About 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444853) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444853
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1
InChIInChI=1S/C25H33FN6O3/c1-34-19-11-20(22(26)21(12-19)35-2)31-14-15-13-28-24(29-17-9-7-16(27)8-10-17)30-23(15)32(25(31)33)18-5-3-4-6-18/h11-13,16-18H,3-10,14,27H2,1-2H3,(H,28,29,30)
InChIKeyBSDYNHLPDRYBDZ-UHFFFAOYSA-N
XLogP4.20
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444853) is 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1.
What is the InChIKey of 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is BSDYNHLPDRYBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-34-19-11-20(22(26)21(12-19)35-2)31-14-15-13-28-24(29-17-9-7-16(27)8-10-17)30-23(15)32(25(31)33)18-5-3-4-6-18/h11-13,16-18H,3-10,14,27H2,1-2H3,(H,28,29,30).
What are the key properties of 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 484.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).