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

C28H24N6OS — CID 42624112

IUPAC2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(CN2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H24N6OS/c35-26(32-22-12-5-4-11-21(22)27-33-23-13-8-14-29-28(23)36-27)24-17-20(18-34-15-6-7-16-34)30-25(31-24)19-9-2-1-3-10-19/h1-5,8-14,17H,6-7,15-16,18H2,(H,32,35)
InChIKeyKGENXEUUORFOMD-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.66
Rot. Bonds6

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

2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 42624112) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID42624112
Molecular FormulaC28H24N6OS
Molecular Weight492.61 g/mol
Exact Mass492.17
IUPAC Name2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(CN2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H24N6OS/c35-26(32-22-12-5-4-11-21(22)27-33-23-13-8-14-29-28(23)36-27)24-17-20(18-34-15-6-7-16-34)30-25(31-24)19-9-2-1-3-10-19/h1-5,8-14,17H,6-7,15-16,18H2,(H,32,35)
InChIKeyKGENXEUUORFOMD-UHFFFAOYSA-N
XLogP5.66
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenyl-5-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 46245134
6-[(1-ethylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 42623129
6-(2-aminoethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 58101617
6-(benzylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 58101482
6-(1,3-dihydroxypropan-2-ylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 66867745
6-(2-aminoethoxy)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 58101513
6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 42624296
2-phenyl-6-[[(3R)-piperidin-3-yl]amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 42624295
6-(2-hydrazinylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 143803020
6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 160544292
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 58101536
4-(4-butylpiperazin-1-yl)-6-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 71013781

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 42624112) is 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(CN2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is KGENXEUUORFOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c35-26(32-22-12-5-4-11-21(22)27-33-23-13-8-14-29-28(23)36-27)24-17-20(18-34-15-6-7-16-34)30-25(31-24)19-9-2-1-3-10-19/h1-5,8-14,17H,6-7,15-16,18H2,(H,32,35).
What are the key properties of 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 42624112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).