4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine

C28H35FN8S2 — CID 172569804

IUPAC4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(C4CCNCC4)c3)n2)c1F
InChIInChI=1S/C28H35FN8S2/c1-5-15-38-36-21-8-6-7-20(23(21)29)24-25(39-26(35-24)28(2,3)4)22-11-14-31-27(34-22)33-18-16-32-37(17-18)19-9-12-30-13-10-19/h6-8,11,14,16-17,19,30,36H,5,9-10,12-13,15H2,1-4H3,(H,31,33,34)
InChIKeyVFEJYQPIDCGQOX-UHFFFAOYSA-N
MW566.78 g/mol
LogP7.04
Rot. Bonds9

About 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine

4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 172569804) has the molecular formula C28H35FN8S2 and a molecular weight of 566.78 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID172569804
Molecular FormulaC28H35FN8S2
Molecular Weight566.78 g/mol
Exact Mass566.24
IUPAC Name4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(C4CCNCC4)c3)n2)c1F
InChIInChI=1S/C28H35FN8S2/c1-5-15-38-36-21-8-6-7-20(23(21)29)24-25(39-26(35-24)28(2,3)4)22-11-14-31-27(34-22)33-18-16-32-37(17-18)19-9-12-30-13-10-19/h6-8,11,14,16-17,19,30,36H,5,9-10,12-13,15H2,1-4H3,(H,31,33,34)
InChIKeyVFEJYQPIDCGQOX-UHFFFAOYSA-N
XLogP7.04
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyrimidinyl]-7-(ethylsulfanyl)-2-(4-fluorophenyl)pyrazolo[1,5-alpha]pyridin-5-amine
CID 10142592
N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyrimidinyl]-2-(4-fluorophenyl)-7-(isopropylsulfanyl)pyrazolo[1,5-alpha]pyridin-5-amine
CID 10208724
N-[(3-fluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70695370
N-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 88875808
N-[3-[5-(2-aminopyrimidin-4-yl)-2-pyrrolidin-2-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 156442069
N-(3-methylphenyl)-4-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1,3-thiazol-2-amine
CID 53248912
N-[(2-fluorophenyl)methyl]-5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70691184
N-[(3,5-difluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70695372
N-[(4-fluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70697382
N-[(2-fluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70697383
N-[(2,3-difluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70697384
N-[(3,4-difluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70697385

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine (CID 172569804) is 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine is CCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(C4CCNCC4)c3)n2)c1F.
What is the InChIKey of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is VFEJYQPIDCGQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8S2/c1-5-15-38-36-21-8-6-7-20(23(21)29)24-25(39-26(35-24)28(2,3)4)22-11-14-31-27(34-22)33-18-16-32-37(17-18)19-9-12-30-13-10-19/h6-8,11,14,16-17,19,30,36H,5,9-10,12-13,15H2,1-4H3,(H,31,33,34).
What are the key properties of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine?
4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 566.78 g/mol, XLogP of 7.04, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 172569804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).