6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

C35H29N7O2S — CID 58101443

IUPAC6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C35H29N7O2S/c43-32(39-27-15-8-7-14-26(27)33-40-28-16-9-19-36-34(28)45-33)29-22-30(41-31(38-29)23-10-3-1-4-11-23)37-25-17-20-42(21-18-25)35(44)24-12-5-2-6-13-24/h1-16,19,22,25H,17-18,20-21H2,(H,39,43)(H,37,38,41)
InChIKeyLGFHTNAJYLWIDG-UHFFFAOYSA-N
MW611.73 g/mol
LogP6.78
Rot. Bonds7

About 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 58101443) has the molecular formula C35H29N7O2S and a molecular weight of 611.73 g/mol. Its IUPAC name is 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID58101443
Molecular FormulaC35H29N7O2S
Molecular Weight611.73 g/mol
Exact Mass611.21
IUPAC Name6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C35H29N7O2S/c43-32(39-27-15-8-7-14-26(27)33-40-28-16-9-19-36-34(28)45-33)29-22-30(41-31(38-29)23-10-3-1-4-11-23)37-25-17-20-42(21-18-25)35(44)24-12-5-2-6-13-24/h1-16,19,22,25H,17-18,20-21H2,(H,39,43)(H,37,38,41)
InChIKeyLGFHTNAJYLWIDG-UHFFFAOYSA-N
XLogP6.78
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 58101443) is 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC2CCN(C(=O)c3ccccc3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is LGFHTNAJYLWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O2S/c43-32(39-27-15-8-7-14-26(27)33-40-28-16-9-19-36-34(28)45-33)29-22-30(41-31(38-29)23-10-3-1-4-11-23)37-25-17-20-42(21-18-25)35(44)24-12-5-2-6-13-24/h1-16,19,22,25H,17-18,20-21H2,(H,39,43)(H,37,38,41).
What are the key properties of 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 611.73 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzoylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 58101443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).