1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H32F2N6O2 — CID 18444885

IUPAC1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN(C)C1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)N(c2c(F)ccc(O)c2F)C3)CC1
InChIInChI=1S/C25H32F2N6O2/c1-31(2)17-9-7-16(8-10-17)29-24-28-13-15-14-32(22-19(26)11-12-20(34)21(22)27)25(35)33(23(15)30-24)18-5-3-4-6-18/h11-13,16-18,34H,3-10,14H2,1-2H3,(H,28,29,30)
InChIKeyAAMGETWESHYBJH-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.63
Rot. Bonds5

About 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444885) has the molecular formula C25H32F2N6O2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444885
Molecular FormulaC25H32F2N6O2
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCN(C)C1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)N(c2c(F)ccc(O)c2F)C3)CC1
InChIInChI=1S/C25H32F2N6O2/c1-31(2)17-9-7-16(8-10-17)29-24-28-13-15-14-32(22-19(26)11-12-20(34)21(22)27)25(35)33(23(15)30-24)18-5-3-4-6-18/h11-13,16-18,34H,3-10,14H2,1-2H3,(H,28,29,30)
InChIKeyAAMGETWESHYBJH-UHFFFAOYSA-N
XLogP4.63
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-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 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444885) is 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CN(C)C1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)N(c2c(F)ccc(O)c2F)C3)CC1.
What is the InChIKey of 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is AAMGETWESHYBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O2/c1-31(2)17-9-7-16(8-10-17)29-24-28-13-15-14-32(22-19(26)11-12-20(34)21(22)27)25(35)33(23(15)30-24)18-5-3-4-6-18/h11-13,16-18,34H,3-10,14H2,1-2H3,(H,28,29,30).
What are the key properties of 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 486.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,6-difluoro-3-hydroxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).