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

C29H25ClF3N7O — CID 146262934

IUPAC[[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol
SMILESOC(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1
InChIInChI=1S/C29H25ClF3N7O/c30-22-9-5-4-8-21(22)25-38-24-26(39-14-12-19(13-15-39)37-28(41)18-6-2-1-3-7-18)35-17-36-27(24)40(25)20-10-11-23(34-16-20)29(31,32)33/h1-11,16-17,19,28,37,41H,12-15H2
InChIKeyBBBGWLAQIMJWHX-UHFFFAOYSA-N
MW580.01 g/mol
LogP5.80
Rot. Bonds6

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

[[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol (PubChem CID 146262934) has the molecular formula C29H25ClF3N7O and a molecular weight of 580.01 g/mol. Its IUPAC name is [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol.

Molecular Properties

Compound Name[[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol
PubChem CID146262934
Molecular FormulaC29H25ClF3N7O
Molecular Weight580.01 g/mol
Exact Mass579.18
IUPAC Name[[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol
SMILESOC(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1
InChIInChI=1S/C29H25ClF3N7O/c30-22-9-5-4-8-21(22)25-38-24-26(39-14-12-19(13-15-39)37-28(41)18-6-2-1-3-7-18)35-17-36-27(24)40(25)20-10-11-23(34-16-20)29(31,32)33/h1-11,16-17,19,28,37,41H,12-15H2
InChIKeyBBBGWLAQIMJWHX-UHFFFAOYSA-N
XLogP5.80
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.01
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol?
The IUPAC name of [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol (CID 146262934) is [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol.
What is the SMILES notation for [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol?
The canonical SMILES for [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol is OC(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1.
What is the InChIKey of [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol?
The InChIKey is BBBGWLAQIMJWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N7O/c30-22-9-5-4-8-21(22)25-38-24-26(39-14-12-19(13-15-39)37-28(41)18-6-2-1-3-7-18)35-17-36-27(24)40(25)20-10-11-23(34-16-20)29(31,32)33/h1-11,16-17,19,28,37,41H,12-15H2.
What are the key properties of [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol?
[[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol has a molecular weight of 580.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]amino]-phenylmethanol is sourced from PubChem (CID 146262934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).