2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide

C24H26FN7OS — CID 118139520

IUPAC2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H26FN7OS/c1-14-8-15(20-18(25)11-28-23(31-20)30-17-10-29-32(5)13-17)6-7-16(14)9-26-21(33)19-12-27-22(34-19)24(2,3)4/h6-8,10-13H,9H2,1-5H3,(H,26,33)(H,28,30,31)
InChIKeyJWUWBNMTPLRGGJ-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.75
Rot. Bonds6

About 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139520) has the molecular formula C24H26FN7OS and a molecular weight of 479.59 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118139520
Molecular FormulaC24H26FN7OS
Molecular Weight479.59 g/mol
Exact Mass479.19
IUPAC Name2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H26FN7OS/c1-14-8-15(20-18(25)11-28-23(31-20)30-17-10-29-32(5)13-17)6-7-16(14)9-26-21(33)19-12-27-22(34-19)24(2,3)4/h6-8,10-13H,9H2,1-5H3,(H,26,33)(H,28,30,31)
InChIKeyJWUWBNMTPLRGGJ-UHFFFAOYSA-N
XLogP4.75
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139520) is 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JWUWBNMTPLRGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7OS/c1-14-8-15(20-18(25)11-28-23(31-20)30-17-10-29-32(5)13-17)6-7-16(14)9-26-21(33)19-12-27-22(34-19)24(2,3)4/h6-8,10-13H,9H2,1-5H3,(H,26,33)(H,28,30,31).
What are the key properties of 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 479.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).