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

C24H30ClFN6O2 — CID 18444864

IUPAC7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C24H30ClFN6O2/c1-34-19-11-10-18(25)21(20(19)26)31-13-14-12-28-23(29-16-8-6-15(27)7-9-16)30-22(14)32(24(31)33)17-4-2-3-5-17/h10-12,15-17H,2-9,13,27H2,1H3,(H,28,29,30)
InChIKeyAWWRWKCFADMIRA-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.85
Rot. Bonds5

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

7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444864) has the molecular formula C24H30ClFN6O2 and a molecular weight of 489.00 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444864
Molecular FormulaC24H30ClFN6O2
Molecular Weight489.00 g/mol
Exact Mass488.21
IUPAC Name7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C24H30ClFN6O2/c1-34-19-11-10-18(25)21(20(19)26)31-13-14-12-28-23(29-16-8-6-15(27)7-9-16)30-22(14)32(24(31)33)17-4-2-3-5-17/h10-12,15-17H,2-9,13,27H2,1H3,(H,28,29,30)
InChIKeyAWWRWKCFADMIRA-UHFFFAOYSA-N
XLogP4.85
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444864) is 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1F.
What is the InChIKey of 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is AWWRWKCFADMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN6O2/c1-34-19-11-10-18(25)21(20(19)26)31-13-14-12-28-23(29-16-8-6-15(27)7-9-16)30-22(14)32(24(31)33)17-4-2-3-5-17/h10-12,15-17H,2-9,13,27H2,1H3,(H,28,29,30).
What are the key properties of 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[(4-aminocyclohexyl)amino]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 489.00 g/mol, XLogP of 4.85, 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]-3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).