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

C19H20ClN7O — CID 155539017

IUPACN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cnn(C)c1
InChIInChI=1S/C19H20ClN7O/c1-10-14(20)5-13(17(28-4)15(10)12-6-25-27(3)7-12)11(2)26-19-16-18(22-8-21-16)23-9-24-19/h5-9,11H,1-4H3,(H2,21,22,23,24,26)/t11-/m0/s1
InChIKeyVOJPLGPNKZQWGM-NSHDSACASA-N
MW397.87 g/mol
LogP3.90
Rot. Bonds5

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

N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 155539017) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID155539017
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC NameN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cnn(C)c1
InChIInChI=1S/C19H20ClN7O/c1-10-14(20)5-13(17(28-4)15(10)12-6-25-27(3)7-12)11(2)26-19-16-18(22-8-21-16)23-9-24-19/h5-9,11H,1-4H3,(H2,21,22,23,24,26)/t11-/m0/s1
InChIKeyVOJPLGPNKZQWGM-NSHDSACASA-N
XLogP3.90
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine (CID 155539017) is N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine is COc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cnn(C)c1.
What is the InChIKey of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is VOJPLGPNKZQWGM-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-10-14(20)5-13(17(28-4)15(10)12-6-25-27(3)7-12)11(2)26-19-16-18(22-8-21-16)23-9-24-19/h5-9,11H,1-4H3,(H2,21,22,23,24,26)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 397.87 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 155539017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).