4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C26H29FN8S2 — CID 172569747

IUPAC4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCCCSNc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)c1F
InChIInChI=1S/C26H29FN8S2/c1-3-15-36-34-20-6-4-5-19(23(20)27)24-25(37-17(2)31-24)21-9-10-29-26(32-21)33-22-8-7-18(16-30-22)35-13-11-28-12-14-35/h4-10,16,28,34H,3,11-15H2,1-2H3,(H,29,30,32,33)
InChIKeyWMNZSNPPEFFFMK-UHFFFAOYSA-N
MW536.71 g/mol
LogP5.73
Rot. Bonds9

About 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 172569747) has the molecular formula C26H29FN8S2 and a molecular weight of 536.71 g/mol. Its IUPAC name is 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID172569747
Molecular FormulaC26H29FN8S2
Molecular Weight536.71 g/mol
Exact Mass536.19
IUPAC Name4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCCCSNc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)c1F
InChIInChI=1S/C26H29FN8S2/c1-3-15-36-34-20-6-4-5-19(23(20)27)24-25(37-17(2)31-24)21-9-10-29-26(32-21)33-22-8-7-18(16-30-22)35-13-11-28-12-14-35/h4-10,16,28,34H,3,11-15H2,1-2H3,(H,29,30,32,33)
InChIKeyWMNZSNPPEFFFMK-UHFFFAOYSA-N
XLogP5.73
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.73
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

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Ulecaciclib
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N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
CID 71304818
4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-5-(2-(1-(S)-Phenylethyl)amino-4-pyridinyl)thiazole
CID 10390073
4-[6-(4-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 44579300
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 172569747) is 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CCCSNc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)c1F.
What is the InChIKey of 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is WMNZSNPPEFFFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8S2/c1-3-15-36-34-20-6-4-5-19(23(20)27)24-25(37-17(2)31-24)21-9-10-29-26(32-21)33-22-8-7-18(16-30-22)35-13-11-28-12-14-35/h4-10,16,28,34H,3,11-15H2,1-2H3,(H,29,30,32,33).
What are the key properties of 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 536.71 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 172569747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).