8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine

C12H13F2N7 — CID 167823319

IUPAC8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine
SMILESCCc1cc(CNc2ncnc3nc(C(F)F)[nH]c23)[nH]n1
InChIInChI=1S/C12H13F2N7/c1-2-6-3-7(21-20-6)4-15-10-8-11(17-5-16-10)19-12(18-8)9(13)14/h3,5,9H,2,4H2,1H3,(H,20,21)(H2,15,16,17,18,19)
InChIKeyHDVJDRLMXKQNDQ-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.19
Rot. Bonds5

About 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine

8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine (PubChem CID 167823319) has the molecular formula C12H13F2N7 and a molecular weight of 293.28 g/mol. Its IUPAC name is 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine
PubChem CID167823319
Molecular FormulaC12H13F2N7
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Name8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine
SMILESCCc1cc(CNc2ncnc3nc(C(F)F)[nH]c23)[nH]n1
InChIInChI=1S/C12H13F2N7/c1-2-6-3-7(21-20-6)4-15-10-8-11(17-5-16-10)19-12(18-8)9(13)14/h3,5,9H,2,4H2,1H3,(H,20,21)(H2,15,16,17,18,19)
InChIKeyHDVJDRLMXKQNDQ-UHFFFAOYSA-N
XLogP2.19
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine?
The IUPAC name of 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine (CID 167823319) is 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine.
What is the SMILES notation for 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine?
The canonical SMILES for 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine is CCc1cc(CNc2ncnc3nc(C(F)F)[nH]c23)[nH]n1.
What is the InChIKey of 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine?
The InChIKey is HDVJDRLMXKQNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N7/c1-2-6-3-7(21-20-6)4-15-10-8-11(17-5-16-10)19-12(18-8)9(13)14/h3,5,9H,2,4H2,1H3,(H,20,21)(H2,15,16,17,18,19).
What are the key properties of 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine?
8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine has a molecular weight of 293.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethyl)-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 167823319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).