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

C26H22N6O3S — CID 42624296

IUPAC6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC[C@H](O)CO)nc(-c2ccccc2)n1
InChIInChI=1S/C26H22N6O3S/c33-15-17(34)14-28-22-13-21(29-23(32-22)16-7-2-1-3-8-16)24(35)30-19-10-5-4-9-18(19)25-31-20-11-6-12-27-26(20)36-25/h1-13,17,33-34H,14-15H2,(H,30,35)(H,28,29,32)/t17-/m0/s1
InChIKeyXHMFULNWSDFEFH-KRWDZBQOSA-N
MW498.57 g/mol
LogP3.83
Rot. Bonds8

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

6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 42624296) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID42624296
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC[C@H](O)CO)nc(-c2ccccc2)n1
InChIInChI=1S/C26H22N6O3S/c33-15-17(34)14-28-22-13-21(29-23(32-22)16-7-2-1-3-8-16)24(35)30-19-10-5-4-9-18(19)25-31-20-11-6-12-27-26(20)36-25/h1-13,17,33-34H,14-15H2,(H,30,35)(H,28,29,32)/t17-/m0/s1
InChIKeyXHMFULNWSDFEFH-KRWDZBQOSA-N
XLogP3.83
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-hydrazinylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 143803020
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-[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
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
2-phenyl-6-(pyrrolidin-1-ylmethyl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 42624112
6-(2-aminoethoxy)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 58101513
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-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-[[(5R)-2,2-dimethyl-1,3-oxaphospholan-5-yl]methoxy]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 58101602
6-phenyl-4-(4-propan-2-ylpiperazin-1-yl)-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 58101527

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 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) is 6-[[(2S)-2,3-dihydroxypropyl]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-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC[C@H](O)CO)nc(-c2ccccc2)n1.
What is the InChIKey of 6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is XHMFULNWSDFEFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22N6O3S/c33-15-17(34)14-28-22-13-21(29-23(32-22)16-7-2-1-3-8-16)24(35)30-19-10-5-4-9-18(19)25-31-20-11-6-12-27-26(20)36-25/h1-13,17,33-34H,14-15H2,(H,30,35)(H,28,29,32)/t17-/m0/s1.
What are the key properties of 6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2,3-dihydroxypropyl]amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 42624296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).