N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C31H37FN6O3S2 — CID 172570050

IUPACN-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCNCC4)c3)n2)c1F
InChIInChI=1S/C31H37FN6O3S2/c1-5-18-43(39,40)38-24-11-7-10-23(26(24)32)27-28(42-29(37-27)31(2,3)4)25-14-17-34-30(36-25)35-20-8-6-9-22(19-20)41-21-12-15-33-16-13-21/h6-11,14,17,19,21,33,38H,5,12-13,15-16,18H2,1-4H3,(H,34,35,36)
InChIKeyFROPQFOOSKSMMT-UHFFFAOYSA-N
MW624.81 g/mol
LogP6.73
Rot. Bonds10

About N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172570050) has the molecular formula C31H37FN6O3S2 and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172570050
Molecular FormulaC31H37FN6O3S2
Molecular Weight624.81 g/mol
Exact Mass624.24
IUPAC NameN-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCNCC4)c3)n2)c1F
InChIInChI=1S/C31H37FN6O3S2/c1-5-18-43(39,40)38-24-11-7-10-23(26(24)32)27-28(42-29(37-27)31(2,3)4)25-14-17-34-30(36-25)35-20-8-6-9-22(19-20)41-21-12-15-33-16-13-21/h6-11,14,17,19,21,33,38H,5,12-13,15-16,18H2,1-4H3,(H,34,35,36)
InChIKeyFROPQFOOSKSMMT-UHFFFAOYSA-N
XLogP6.73
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9925060
N-(3-(3-(methylsulfonyl)phenoxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44565868
4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145966577
4-[[4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973930
4-[[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973951
4-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145976565
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methoxy-6-methyl-4-pyridinyl)pyrimidin-2-amine
CID 155541728
(rac)-4-[4-Fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-{3-[(S-methylsulfonimidoyl)methyl]-phenyl}-1,3,5-triazin-2-amine
CID 71618587
US11279703, Table 6.364
CID 147198696
N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867721
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 168867724
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867725

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172570050) is N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCNCC4)c3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is FROPQFOOSKSMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3S2/c1-5-18-43(39,40)38-24-11-7-10-23(26(24)32)27-28(42-29(37-27)31(2,3)4)25-14-17-34-30(36-25)35-20-8-6-9-22(19-20)41-21-12-15-33-16-13-21/h6-11,14,17,19,21,33,38H,5,12-13,15-16,18H2,1-4H3,(H,34,35,36).
What are the key properties of N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 624.81 g/mol, XLogP of 6.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172570050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).