N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide

C27H27ClF3N7O — CID 135156229

IUPACN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide
SMILESCCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C27H27ClF3N7O/c1-2-3-8-22(39)35-17-11-13-37(14-12-17)25-23-26(34-16-33-25)38(18-9-10-21(32-15-18)27(29,30)31)24(36-23)19-6-4-5-7-20(19)28/h4-7,9-10,15-17H,2-3,8,11-14H2,1H3,(H,35,39)
InChIKeyUSODMUAOORTTEQ-UHFFFAOYSA-N
MW558.01 g/mol
LogP5.82
Rot. Bonds7

About N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide (PubChem CID 135156229) has the molecular formula C27H27ClF3N7O and a molecular weight of 558.01 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide
PubChem CID135156229
Molecular FormulaC27H27ClF3N7O
Molecular Weight558.01 g/mol
Exact Mass557.19
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide
SMILESCCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C27H27ClF3N7O/c1-2-3-8-22(39)35-17-11-13-37(14-12-17)25-23-26(34-16-33-25)38(18-9-10-21(32-15-18)27(29,30)31)24(36-23)19-6-4-5-7-20(19)28/h4-7,9-10,15-17H,2-3,8,11-14H2,1H3,(H,35,39)
InChIKeyUSODMUAOORTTEQ-UHFFFAOYSA-N
XLogP5.82
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.01
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide (CID 135156229) is N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide is CCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide?
The InChIKey is USODMUAOORTTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O/c1-2-3-8-22(39)35-17-11-13-37(14-12-17)25-23-26(34-16-33-25)38(18-9-10-21(32-15-18)27(29,30)31)24(36-23)19-6-4-5-7-20(19)28/h4-7,9-10,15-17H,2-3,8,11-14H2,1H3,(H,35,39).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide?
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide has a molecular weight of 558.01 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]pentanamide is sourced from PubChem (CID 135156229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).