4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine

C37H43FN10S — CID 172569846

IUPAC4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)(C)c1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccccn6)CC5)CC4)cn3)n2)s1
InChIInChI=1S/C37H43FN10S/c1-37(2,3)35-45-33(27-7-6-8-28(39)32(27)38)34(49-35)29-12-16-41-36(43-29)44-30-11-10-26(23-42-30)47-21-19-46(20-22-47)24-25-13-17-48(18-14-25)31-9-4-5-15-40-31/h4-12,15-16,23,25H,13-14,17-22,24,39H2,1-3H3,(H,41,42,43,44)
InChIKeyJRUITKFOFPCQOB-UHFFFAOYSA-N
MW678.89 g/mol
LogP6.86
Rot. Bonds8

About 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine

4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 172569846) has the molecular formula C37H43FN10S and a molecular weight of 678.89 g/mol. Its IUPAC name is 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID172569846
Molecular FormulaC37H43FN10S
Molecular Weight678.89 g/mol
Exact Mass678.34
IUPAC Name4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)(C)c1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccccn6)CC5)CC4)cn3)n2)s1
InChIInChI=1S/C37H43FN10S/c1-37(2,3)35-45-33(27-7-6-8-28(39)32(27)38)34(49-35)29-12-16-41-36(43-29)44-30-11-10-26(23-42-30)47-21-19-46(20-22-47)24-25-13-17-48(18-14-25)31-9-4-5-15-40-31/h4-12,15-16,23,25H,13-14,17-22,24,39H2,1-3H3,(H,41,42,43,44)
InChIKeyJRUITKFOFPCQOB-UHFFFAOYSA-N
XLogP6.86
TPSA112.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Related Compounds

Ulecaciclib
CID 126535127
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
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
N-cyclopentyl-5-[2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 126534409
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine (CID 172569846) is 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine is CC(C)(C)c1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccccn6)CC5)CC4)cn3)n2)s1.
What is the InChIKey of 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is JRUITKFOFPCQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN10S/c1-37(2,3)35-45-33(27-7-6-8-28(39)32(27)38)34(49-35)29-12-16-41-36(43-29)44-30-11-10-26(23-42-30)47-21-19-46(20-22-47)24-25-13-17-48(18-14-25)31-9-4-5-15-40-31/h4-12,15-16,23,25H,13-14,17-22,24,39H2,1-3H3,(H,41,42,43,44).
What are the key properties of 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine?
4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 678.89 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-[5-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 172569846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).