(3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine

C29H32Cl2N6O — CID 118558840

IUPAC(3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine
SMILESCC1CCC(C(C)n2c(N3CCOC[C@H]3c3ccccc3)nc3nc(Cl)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H32Cl2N6O/c1-18-8-10-20(11-9-18)19(2)37-26-25(22-14-23(30)16-32-15-22)33-28(31)34-27(26)35-29(37)36-12-13-38-17-24(36)21-6-4-3-5-7-21/h3-7,14-16,18-20,24H,8-13,17H2,1-2H3/t18?,19?,20?,24-/m0/s1
InChIKeyYSLRLWRQYCGDJP-WQSRYZGKSA-N
MW551.52 g/mol
LogP7.16
Rot. Bonds5

About (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine

(3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine (PubChem CID 118558840) has the molecular formula C29H32Cl2N6O and a molecular weight of 551.52 g/mol. Its IUPAC name is (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine
PubChem CID118558840
Molecular FormulaC29H32Cl2N6O
Molecular Weight551.52 g/mol
Exact Mass550.20
IUPAC Name(3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine
SMILESCC1CCC(C(C)n2c(N3CCOC[C@H]3c3ccccc3)nc3nc(Cl)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H32Cl2N6O/c1-18-8-10-20(11-9-18)19(2)37-26-25(22-14-23(30)16-32-15-22)33-28(31)34-27(26)35-29(37)36-12-13-38-17-24(36)21-6-4-3-5-7-21/h3-7,14-16,18-20,24H,8-13,17H2,1-2H3/t18?,19?,20?,24-/m0/s1
InChIKeyYSLRLWRQYCGDJP-WQSRYZGKSA-N
XLogP7.16
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine?
The IUPAC name of (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine (CID 118558840) is (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine.
What is the SMILES notation for (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine?
The canonical SMILES for (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine is CC1CCC(C(C)n2c(N3CCOC[C@H]3c3ccccc3)nc3nc(Cl)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine?
The InChIKey is YSLRLWRQYCGDJP-WQSRYZGKSA-N. The full InChI is InChI=1S/C29H32Cl2N6O/c1-18-8-10-20(11-9-18)19(2)37-26-25(22-14-23(30)16-32-15-22)33-28(31)34-27(26)35-29(37)36-12-13-38-17-24(36)21-6-4-3-5-7-21/h3-7,14-16,18-20,24H,8-13,17H2,1-2H3/t18?,19?,20?,24-/m0/s1.
What are the key properties of (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine?
(3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine has a molecular weight of 551.52 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-chloro-6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine is sourced from PubChem (CID 118558840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).