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

C20H14ClF2N7 — CID 58368563

IUPACN-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cn[nH]c2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H14ClF2N7/c1-9(29-20-18-19(25-7-24-18)26-8-27-20)13-5-15(21)14-6-28-30-17(14)16(13)10-2-11(22)4-12(23)3-10/h2-9H,1H3,(H,28,30)(H2,24,25,26,27,29)
InChIKeyWSCQFIZPVCTUEI-UHFFFAOYSA-N
MW425.83 g/mol
LogP5.00
Rot. Bonds4

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

N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine (PubChem CID 58368563) has the molecular formula C20H14ClF2N7 and a molecular weight of 425.83 g/mol. Its IUPAC name is N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine
PubChem CID58368563
Molecular FormulaC20H14ClF2N7
Molecular Weight425.83 g/mol
Exact Mass425.10
IUPAC NameN-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cn[nH]c2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H14ClF2N7/c1-9(29-20-18-19(25-7-24-18)26-8-27-20)13-5-15(21)14-6-28-30-17(14)16(13)10-2-11(22)4-12(23)3-10/h2-9H,1H3,(H,28,30)(H2,24,25,26,27,29)
InChIKeyWSCQFIZPVCTUEI-UHFFFAOYSA-N
XLogP5.00
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine (CID 58368563) is N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cn[nH]c2c1-c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine?
The InChIKey is WSCQFIZPVCTUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N7/c1-9(29-20-18-19(25-7-24-18)26-8-27-20)13-5-15(21)14-6-28-30-17(14)16(13)10-2-11(22)4-12(23)3-10/h2-9H,1H3,(H,28,30)(H2,24,25,26,27,29).
What are the key properties of N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine?
N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine has a molecular weight of 425.83 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 58368563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).