2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine

C11H10ClF2N7 — CID 167883406

IUPAC2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine
SMILESCn1cc(C(F)F)c(CNc2nc(Cl)nc3nc[nH]c23)n1
InChIInChI=1S/C11H10ClF2N7/c1-21-3-5(8(13)14)6(20-21)2-15-9-7-10(17-4-16-7)19-11(12)18-9/h3-4,8H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyRLRBDDHYDHDMQC-UHFFFAOYSA-N
MW313.70 g/mol
LogP2.29
Rot. Bonds4

About 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine

2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine (PubChem CID 167883406) has the molecular formula C11H10ClF2N7 and a molecular weight of 313.70 g/mol. Its IUPAC name is 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine
PubChem CID167883406
Molecular FormulaC11H10ClF2N7
Molecular Weight313.70 g/mol
Exact Mass313.07
IUPAC Name2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine
SMILESCn1cc(C(F)F)c(CNc2nc(Cl)nc3nc[nH]c23)n1
InChIInChI=1S/C11H10ClF2N7/c1-21-3-5(8(13)14)6(20-21)2-15-9-7-10(17-4-16-7)19-11(12)18-9/h3-4,8H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyRLRBDDHYDHDMQC-UHFFFAOYSA-N
XLogP2.29
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[[3-(difluoromethyl)-1,2-oxazol-5-yl]methyl]-7H-purin-6-amine
CID 167886145
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
2-chloro-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-7H-purin-6-amine
CID 167746406
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-7H-purin-6-amine
CID 113442692
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine
CID 104697689
2-chloro-N-(1,3-oxazol-2-ylmethyl)-7H-purin-6-amine
CID 167800154
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
2-chloro-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-7H-purin-6-amine
CID 167765547
2-chloro-N-(1,3-oxazol-5-ylmethyl)-7H-purin-6-amine
CID 167981410
2-chloro-N-(thiophen-3-ylmethyl)-7H-purin-6-amine
CID 104697682
2-chloro-N-(2-ethoxyethyl)-7H-purin-6-amine
CID 104697509

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine (CID 167883406) is 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine is Cn1cc(C(F)F)c(CNc2nc(Cl)nc3nc[nH]c23)n1.
What is the InChIKey of 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine?
The InChIKey is RLRBDDHYDHDMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N7/c1-21-3-5(8(13)14)6(20-21)2-15-9-7-10(17-4-16-7)19-11(12)18-9/h3-4,8H,2H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine?
2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine has a molecular weight of 313.70 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(difluoromethyl)-1-methylpyrazol-3-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 167883406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).