N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine

C12H15N7 — CID 39805387

IUPACN-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine
SMILESCc1nn(C)cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H15N7/c1-7(9-4-19(3)18-8(9)2)17-12-10-11(14-5-13-10)15-6-16-12/h4-7H,1-3H3,(H2,13,14,15,16,17)/t7-/m0/s1
InChIKeyXNOPPSBPXGCVMD-ZETCQYMHSA-N
MW257.30 g/mol
LogP1.57
Rot. Bonds3

About N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine

N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine (PubChem CID 39805387) has the molecular formula C12H15N7 and a molecular weight of 257.30 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine
PubChem CID39805387
Molecular FormulaC12H15N7
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC NameN-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine
SMILESCc1nn(C)cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H15N7/c1-7(9-4-19(3)18-8(9)2)17-12-10-11(14-5-13-10)15-6-16-12/h4-7H,1-3H3,(H2,13,14,15,16,17)/t7-/m0/s1
InChIKeyXNOPPSBPXGCVMD-ZETCQYMHSA-N
XLogP1.57
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine (CID 39805387) is N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine is Cc1nn(C)cc1[C@H](C)Nc1ncnc2nc[nH]c12.
What is the InChIKey of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine?
The InChIKey is XNOPPSBPXGCVMD-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15N7/c1-7(9-4-19(3)18-8(9)2)17-12-10-11(14-5-13-10)15-6-16-12/h4-7H,1-3H3,(H2,13,14,15,16,17)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine?
N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine has a molecular weight of 257.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 39805387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).