N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine

C21H16ClF2N7 — CID 53252455

IUPACN-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cnn(C)c2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H16ClF2N7/c1-10(30-21-18-20(26-8-25-18)27-9-28-21)14-6-16(22)15-7-29-31(2)19(15)17(14)11-3-12(23)5-13(24)4-11/h3-10H,1-2H3,(H2,25,26,27,28,30)
InChIKeyKNPYMHJXOAXCHR-UHFFFAOYSA-N
MW439.86 g/mol
LogP5.01
Rot. Bonds4

About N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine

N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine (PubChem CID 53252455) has the molecular formula C21H16ClF2N7 and a molecular weight of 439.86 g/mol. Its IUPAC name is N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine
PubChem CID53252455
Molecular FormulaC21H16ClF2N7
Molecular Weight439.86 g/mol
Exact Mass439.11
IUPAC NameN-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cnn(C)c2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H16ClF2N7/c1-10(30-21-18-20(26-8-25-18)27-9-28-21)14-6-16(22)15-7-29-31(2)19(15)17(14)11-3-12(23)5-13(24)4-11/h3-10H,1-2H3,(H2,25,26,27,28,30)
InChIKeyKNPYMHJXOAXCHR-UHFFFAOYSA-N
XLogP5.01
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine (CID 53252455) is N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cnn(C)c2c1-c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine?
The InChIKey is KNPYMHJXOAXCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N7/c1-10(30-21-18-20(26-8-25-18)27-9-28-21)14-6-16(22)15-7-29-31(2)19(15)17(14)11-3-12(23)5-13(24)4-11/h3-10H,1-2H3,(H2,25,26,27,28,30).
What are the key properties of N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine?
N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine has a molecular weight of 439.86 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-chloro-7-(3,5-difluorophenyl)-1-methylindazol-6-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 53252455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).