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

C25H32ClFN6O2 — CID 18444860

IUPAC7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C25H32ClFN6O2/c1-2-35-20-12-11-19(26)22(21(20)27)32-14-15-13-29-24(30-17-9-7-16(28)8-10-17)31-23(15)33(25(32)34)18-5-3-4-6-18/h11-13,16-18H,2-10,14,28H2,1H3,(H,29,30,31)
InChIKeyHYKULHGGMDNLPT-UHFFFAOYSA-N
MW503.02 g/mol
LogP5.24
Rot. Bonds6

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

7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444860) has the molecular formula C25H32ClFN6O2 and a molecular weight of 503.02 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444860
Molecular FormulaC25H32ClFN6O2
Molecular Weight503.02 g/mol
Exact Mass502.23
IUPAC Name7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C25H32ClFN6O2/c1-2-35-20-12-11-19(26)22(21(20)27)32-14-15-13-29-24(30-17-9-7-16(28)8-10-17)31-23(15)33(25(32)34)18-5-3-4-6-18/h11-13,16-18H,2-10,14,28H2,1H3,(H,29,30,31)
InChIKeyHYKULHGGMDNLPT-UHFFFAOYSA-N
XLogP5.24
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.24
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-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444860) is 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1ccc(Cl)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1F.
What is the InChIKey of 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is HYKULHGGMDNLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN6O2/c1-2-35-20-12-11-19(26)22(21(20)27)32-14-15-13-29-24(30-17-9-7-16(28)8-10-17)31-23(15)33(25(32)34)18-5-3-4-6-18/h11-13,16-18H,2-10,14,28H2,1H3,(H,29,30,31).
What are the key properties of 7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-[(4-aminocyclohexyl)amino]-3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 503.02 g/mol, XLogP of 5.24, 6 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-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).