5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one

C28H30Cl2N6O2 — CID 118558857

IUPAC5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one
SMILESCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(Cl)nc(-n4cc(Cl)ccc4=O)c32)CC1
InChIInChI=1S/C28H30Cl2N6O2/c1-18-7-9-19(10-8-18)15-36-24-25(31-27(30)33-26(24)35-16-21(29)11-12-23(35)37)32-28(36)34-13-14-38-17-22(34)20-5-3-2-4-6-20/h2-6,11-12,16,18-19,22H,7-10,13-15,17H2,1H3
InChIKeyGVSPMKRRFCYCBC-UHFFFAOYSA-N
MW553.49 g/mol
LogP5.69
Rot. Bonds5

About 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one

5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one (PubChem CID 118558857) has the molecular formula C28H30Cl2N6O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one.

Molecular Properties

Compound Name5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one
PubChem CID118558857
Molecular FormulaC28H30Cl2N6O2
Molecular Weight553.49 g/mol
Exact Mass552.18
IUPAC Name5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one
SMILESCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(Cl)nc(-n4cc(Cl)ccc4=O)c32)CC1
InChIInChI=1S/C28H30Cl2N6O2/c1-18-7-9-19(10-8-18)15-36-24-25(31-27(30)33-26(24)35-16-21(29)11-12-23(35)37)32-28(36)34-13-14-38-17-22(34)20-5-3-2-4-6-20/h2-6,11-12,16,18-19,22H,7-10,13-15,17H2,1H3
InChIKeyGVSPMKRRFCYCBC-UHFFFAOYSA-N
XLogP5.69
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one?
The IUPAC name of 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one (CID 118558857) is 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one.
What is the SMILES notation for 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one?
The canonical SMILES for 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one is CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(Cl)nc(-n4cc(Cl)ccc4=O)c32)CC1.
What is the InChIKey of 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one?
The InChIKey is GVSPMKRRFCYCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O2/c1-18-7-9-19(10-8-18)15-36-24-25(31-27(30)33-26(24)35-16-21(29)11-12-23(35)37)32-28(36)34-13-14-38-17-22(34)20-5-3-2-4-6-20/h2-6,11-12,16,18-19,22H,7-10,13-15,17H2,1H3.
What are the key properties of 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one?
5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one has a molecular weight of 553.49 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one is sourced from PubChem (CID 118558857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).