1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

C24H27FN8O — CID 159949069

IUPAC1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1c(CCC(=O)c2ccn(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C24H27FN8O/c1-15-16(7-9-20(34)19-10-11-33(31-19)24(2,3)4)6-8-18(21(15)25)22-26-14-27-23(30-22)29-17-12-28-32(5)13-17/h6,8,10-14H,7,9H2,1-5H3,(H,26,27,29,30)
InChIKeyOBWFURYWIBDHQH-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.23
Rot. Bonds7

About 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 159949069) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID159949069
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1c(CCC(=O)c2ccn(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C24H27FN8O/c1-15-16(7-9-20(34)19-10-11-33(31-19)24(2,3)4)6-8-18(21(15)25)22-26-14-27-23(30-22)29-17-12-28-32(5)13-17/h6,8,10-14H,7,9H2,1-5H3,(H,26,27,29,30)
InChIKeyOBWFURYWIBDHQH-UHFFFAOYSA-N
XLogP4.23
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one with MolForge

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Related Compounds

1-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]triazole-4-carboxamide
CID 135355725
1-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135355973
1-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
CID 135356071
(R)-1-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135356368
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
1-[3-Azanyl-6-[1-Methyl-5-(1-Phenylcyclopropyl)-1,2,4-Triazol-3-Yl]pyrazin-2-Yl]pyrazole-3-Carboxamide
CID 126480573
7-(5-Methyl-2-pyrazol-1-yl-imidazo[1,5-b]pyridazin-7-yl)-1-phenyl-heptan-1-one
CID 455586

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 159949069) is 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cc1c(CCC(=O)c2ccn(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F.
What is the InChIKey of 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is OBWFURYWIBDHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-15-16(7-9-20(34)19-10-11-33(31-19)24(2,3)4)6-8-18(21(15)25)22-26-14-27-23(30-22)29-17-12-28-32(5)13-17/h6,8,10-14H,7,9H2,1-5H3,(H,26,27,29,30).
What are the key properties of 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 462.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 159949069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).