N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine

C24H25ClFN7O2 — CID 57381870

IUPACN-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccnc(N2CCOCC2)c1F
InChIInChI=1S/C24H25ClFN7O2/c1-13-17(25)10-16(14(2)32-23-20-22(29-11-28-20)30-12-31-23)21(34-3)18(13)15-4-5-27-24(19(15)26)33-6-8-35-9-7-33/h4-5,10-12,14H,6-9H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyAKVYIDJOVXYTIZ-UHFFFAOYSA-N
MW497.96 g/mol
LogP4.53
Rot. Bonds6

About N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (PubChem CID 57381870) has the molecular formula C24H25ClFN7O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
PubChem CID57381870
Molecular FormulaC24H25ClFN7O2
Molecular Weight497.96 g/mol
Exact Mass497.17
IUPAC NameN-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccnc(N2CCOCC2)c1F
InChIInChI=1S/C24H25ClFN7O2/c1-13-17(25)10-16(14(2)32-23-20-22(29-11-28-20)30-12-31-23)21(34-3)18(13)15-4-5-27-24(19(15)26)33-6-8-35-9-7-33/h4-5,10-12,14H,6-9H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyAKVYIDJOVXYTIZ-UHFFFAOYSA-N
XLogP4.53
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (CID 57381870) is N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccnc(N2CCOCC2)c1F.
What is the InChIKey of N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is AKVYIDJOVXYTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O2/c1-13-17(25)10-16(14(2)32-23-20-22(29-11-28-20)30-12-31-23)21(34-3)18(13)15-4-5-27-24(19(15)26)33-6-8-35-9-7-33/h4-5,10-12,14H,6-9H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 497.96 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 57381870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).