N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide

C16H22N8O — CID 97313739

IUPACN-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESCc1cc(C)n(C[C@H](C)NC(=O)CN(C)c2ncnc3nc[nH]c23)n1
InChIInChI=1S/C16H22N8O/c1-10-5-12(3)24(22-10)6-11(2)21-13(25)7-23(4)16-14-15(18-8-17-14)19-9-20-16/h5,8-9,11H,6-7H2,1-4H3,(H,21,25)(H,17,18,19,20)/t11-/m0/s1
InChIKeyHBNWQDUXINWJBH-NSHDSACASA-N
MW342.41 g/mol
LogP0.81
Rot. Bonds6

About N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide

N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide (PubChem CID 97313739) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide
PubChem CID97313739
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC NameN-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESCc1cc(C)n(C[C@H](C)NC(=O)CN(C)c2ncnc3nc[nH]c23)n1
InChIInChI=1S/C16H22N8O/c1-10-5-12(3)24(22-10)6-11(2)21-13(25)7-23(4)16-14-15(18-8-17-14)19-9-20-16/h5,8-9,11H,6-7H2,1-4H3,(H,21,25)(H,17,18,19,20)/t11-/m0/s1
InChIKeyHBNWQDUXINWJBH-NSHDSACASA-N
XLogP0.81
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The IUPAC name of N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide (CID 97313739) is N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide.
What is the SMILES notation for N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The canonical SMILES for N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide is Cc1cc(C)n(C[C@H](C)NC(=O)CN(C)c2ncnc3nc[nH]c23)n1.
What is the InChIKey of N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
The InChIKey is HBNWQDUXINWJBH-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N8O/c1-10-5-12(3)24(22-10)6-11(2)21-13(25)7-23(4)16-14-15(18-8-17-14)19-9-20-16/h5,8-9,11H,6-7H2,1-4H3,(H,21,25)(H,17,18,19,20)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide?
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide has a molecular weight of 342.41 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide is sourced from PubChem (CID 97313739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).