N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine

C22H25ClF3N9 — CID 54588070

IUPACN-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cncn2c1N1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C22H25ClF3N9/c1-14(32-20-18-19(29-11-28-18)30-12-31-20)15-9-16(23)17-10-27-13-35(17)21(15)34-7-5-33(6-8-34)4-2-3-22(24,25)26/h9-14H,2-8H2,1H3,(H2,28,29,30,31,32)
InChIKeyIJKSLQLUFPKCOZ-UHFFFAOYSA-N
MW507.95 g/mol
LogP4.29
Rot. Bonds7

About N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine

N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine (PubChem CID 54588070) has the molecular formula C22H25ClF3N9 and a molecular weight of 507.95 g/mol. Its IUPAC name is N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine
PubChem CID54588070
Molecular FormulaC22H25ClF3N9
Molecular Weight507.95 g/mol
Exact Mass507.19
IUPAC NameN-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cncn2c1N1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C22H25ClF3N9/c1-14(32-20-18-19(29-11-28-18)30-12-31-20)15-9-16(23)17-10-27-13-35(17)21(15)34-7-5-33(6-8-34)4-2-3-22(24,25)26/h9-14H,2-8H2,1H3,(H2,28,29,30,31,32)
InChIKeyIJKSLQLUFPKCOZ-UHFFFAOYSA-N
XLogP4.29
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine (CID 54588070) is N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cncn2c1N1CCN(CCCC(F)(F)F)CC1.
What is the InChIKey of N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine?
The InChIKey is IJKSLQLUFPKCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N9/c1-14(32-20-18-19(29-11-28-18)30-12-31-20)15-9-16(23)17-10-27-13-35(17)21(15)34-7-5-33(6-8-34)4-2-3-22(24,25)26/h9-14H,2-8H2,1H3,(H2,28,29,30,31,32).
What are the key properties of N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine?
N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine has a molecular weight of 507.95 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-chloro-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]imidazo[1,5-a]pyridin-6-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 54588070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).