N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine

C18H17ClN6OS — CID 88540853

IUPACN-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cscn1
InChIInChI=1S/C18H17ClN6OS/c1-10-12(19)5-11(16(26-2)14(10)13-6-27-9-25-13)3-4-20-17-15-18(22-7-21-15)24-8-23-17/h5-9H,3-4H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyHBXSTYGJHHBWHH-UHFFFAOYSA-N
MW400.90 g/mol
LogP4.10
Rot. Bonds6

About N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine

N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 88540853) has the molecular formula C18H17ClN6OS and a molecular weight of 400.90 g/mol. Its IUPAC name is N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID88540853
Molecular FormulaC18H17ClN6OS
Molecular Weight400.90 g/mol
Exact Mass400.09
IUPAC NameN-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cscn1
InChIInChI=1S/C18H17ClN6OS/c1-10-12(19)5-11(16(26-2)14(10)13-6-27-9-25-13)3-4-20-17-15-18(22-7-21-15)24-8-23-17/h5-9H,3-4H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyHBXSTYGJHHBWHH-UHFFFAOYSA-N
XLogP4.10
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88540899
N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88540664
N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
CID 146590543
2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide
CID 88540507
N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine
CID 88540414
N-[2-[8-chloro-2-(1,3-thiazol-4-yl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69043949
N-[3-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 88540435
N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine
CID 88540327
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
CID 10223442
5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile
CID 88540381
6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid
CID 88540427
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine (CID 88540853) is N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine is COc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cscn1.
What is the InChIKey of N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is HBXSTYGJHHBWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6OS/c1-10-12(19)5-11(16(26-2)14(10)13-6-27-9-25-13)3-4-20-17-15-18(22-7-21-15)24-8-23-17/h5-9H,3-4H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 400.90 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-2-methoxy-4-methyl-3-(1,3-thiazol-4-yl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88540853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).