7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C22H26F2N6O2 — CID 18444954

IUPAC7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CC3)C2=O)c1F
InChIInChI=1S/C22H26F2N6O2/c1-32-17-9-8-16(23)19(18(17)24)29-11-12-10-26-21(27-14-4-2-13(25)3-5-14)28-20(12)30(22(29)31)15-6-7-15/h8-10,13-15H,2-7,11,25H2,1H3,(H,26,27,28)
InChIKeyAKRPJYBUUUGVJN-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.55
Rot. Bonds5

About 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444954) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444954
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CC3)C2=O)c1F
InChIInChI=1S/C22H26F2N6O2/c1-32-17-9-8-16(23)19(18(17)24)29-11-12-10-26-21(27-14-4-2-13(25)3-5-14)28-20(12)30(22(29)31)15-6-7-15/h8-10,13-15H,2-7,11,25H2,1H3,(H,26,27,28)
InChIKeyAKRPJYBUUUGVJN-UHFFFAOYSA-N
XLogP3.55
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-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-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444954) is 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CC3)C2=O)c1F.
What is the InChIKey of 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is AKRPJYBUUUGVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-32-17-9-8-16(23)19(18(17)24)29-11-12-10-26-21(27-14-4-2-13(25)3-5-14)28-20(12)30(22(29)31)15-6-7-15/h8-10,13-15H,2-7,11,25H2,1H3,(H,26,27,28).
What are the key properties of 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 444.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminocyclohexyl)amino]-1-cyclopropyl-3-(2,6-difluoro-3-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).