N-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 140749037

IUPACN-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)ccc1CN(C(=O)c1cncs1)C(C)(C)C
InChIInChI=1S/C24H26FN7OS/c1-15-8-16(21-19(25)10-27-23(30-21)29-18-9-28-31(5)13-18)6-7-17(15)12-32(24(2,3)4)22(33)20-11-26-14-34-20/h6-11,13-14H,12H2,1-5H3,(H,27,29,30)
InChIKeyXDRVCCWWEMAUID-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.97
Rot. Bonds6

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

N-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 140749037) has the molecular formula C24H26FN7OS and a molecular weight of 479.59 g/mol. Its IUPAC name is N-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 NameN-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID140749037
Molecular FormulaC24H26FN7OS
Molecular Weight479.59 g/mol
Exact Mass479.19
IUPAC NameN-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)ccc1CN(C(=O)c1cncs1)C(C)(C)C
InChIInChI=1S/C24H26FN7OS/c1-15-8-16(21-19(25)10-27-23(30-21)29-18-9-28-31(5)13-18)6-7-17(15)12-32(24(2,3)4)22(33)20-11-26-14-34-20/h6-11,13-14H,12H2,1-5H3,(H,27,29,30)
InChIKeyXDRVCCWWEMAUID-UHFFFAOYSA-N
XLogP4.97
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-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 N-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (CID 140749037) is N-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 N-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 N-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)ccc1CN(C(=O)c1cncs1)C(C)(C)C.
What is the InChIKey of N-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 XDRVCCWWEMAUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7OS/c1-15-8-16(21-19(25)10-27-23(30-21)29-18-9-28-31(5)13-18)6-7-17(15)12-32(24(2,3)4)22(33)20-11-26-14-34-20/h6-11,13-14H,12H2,1-5H3,(H,27,29,30).
What are the key properties of N-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?
N-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 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-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 140749037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).