N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine

C25H16ClF4N7 — CID 139433794

IUPACN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine
SMILESFc1c(CNc2ncnc3nc(Cc4ccc5ncc(C(F)(F)F)cc5c4)[nH]c23)ccc2[nH]cc(Cl)c12
InChIInChI=1S/C25H16ClF4N7/c26-16-10-32-18-4-2-13(21(27)20(16)18)8-33-23-22-24(35-11-34-23)37-19(36-22)6-12-1-3-17-14(5-12)7-15(9-31-17)25(28,29)30/h1-5,7,9-11,32H,6,8H2,(H2,33,34,35,36,37)
InChIKeyGPAPIPUBYPPXIO-UHFFFAOYSA-N
MW525.90 g/mol
LogP6.40
Rot. Bonds5

About N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine (PubChem CID 139433794) has the molecular formula C25H16ClF4N7 and a molecular weight of 525.90 g/mol. Its IUPAC name is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine
PubChem CID139433794
Molecular FormulaC25H16ClF4N7
Molecular Weight525.90 g/mol
Exact Mass525.11
IUPAC NameN-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine
SMILESFc1c(CNc2ncnc3nc(Cc4ccc5ncc(C(F)(F)F)cc5c4)[nH]c23)ccc2[nH]cc(Cl)c12
InChIInChI=1S/C25H16ClF4N7/c26-16-10-32-18-4-2-13(21(27)20(16)18)8-33-23-22-24(35-11-34-23)37-19(36-22)6-12-1-3-17-14(5-12)7-15(9-31-17)25(28,29)30/h1-5,7,9-11,32H,6,8H2,(H2,33,34,35,36,37)
InChIKeyGPAPIPUBYPPXIO-UHFFFAOYSA-N
XLogP6.40
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine?
The IUPAC name of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine (CID 139433794) is N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine is Fc1c(CNc2ncnc3nc(Cc4ccc5ncc(C(F)(F)F)cc5c4)[nH]c23)ccc2[nH]cc(Cl)c12.
What is the InChIKey of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine?
The InChIKey is GPAPIPUBYPPXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4N7/c26-16-10-32-18-4-2-13(21(27)20(16)18)8-33-23-22-24(35-11-34-23)37-19(36-22)6-12-1-3-17-14(5-12)7-15(9-31-17)25(28,29)30/h1-5,7,9-11,32H,6,8H2,(H2,33,34,35,36,37).
What are the key properties of N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine?
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine has a molecular weight of 525.90 g/mol, XLogP of 6.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 139433794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).