2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

C19H17FN8S — CID 77107182

IUPAC2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCn1cc(Nc2nc(-c3cnn(C4(CC#N)CC(F)C4)c3)c3sccc3n2)cn1
InChIInChI=1S/C19H17FN8S/c1-27-11-14(9-22-27)24-18-25-15-2-5-29-17(15)16(26-18)12-8-23-28(10-12)19(3-4-21)6-13(20)7-19/h2,5,8-11,13H,3,6-7H2,1H3,(H,24,25,26)
InChIKeyTZMVXOUCXQEEJS-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.77
Rot. Bonds5

About 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 77107182) has the molecular formula C19H17FN8S and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID77107182
Molecular FormulaC19H17FN8S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC Name2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESCn1cc(Nc2nc(-c3cnn(C4(CC#N)CC(F)C4)c3)c3sccc3n2)cn1
InChIInChI=1S/C19H17FN8S/c1-27-11-14(9-22-27)24-18-25-15-2-5-29-17(15)16(26-18)12-8-23-28(10-12)19(3-4-21)6-13(20)7-19/h2,5,8-11,13H,3,6-7H2,1H3,(H,24,25,26)
InChIKeyTZMVXOUCXQEEJS-UHFFFAOYSA-N
XLogP3.77
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1-Phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,10-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2998031
8-methyl-N-(1-methylpyrazol-4-yl)-9-(3-methylthiophen-2-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 68059465
N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-4-yl)ethanamine
CID 16190928
N4-[3-(dimethylamino)propyl]-N2-methyl-6-(4-pyrazol-1-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 76332494
3-[4-(4-Thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]propanenitrile
CID 164620163
4-[4-[4-(5-Methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
CID 164621087
3-[4-[4-(5-Methylthiophen-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
CID 164622669
(2S)-1-N-[2-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596296
7-(1H-pyrazol-5-yl)-2-pyridin-4-yl-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89596356
(2S)-1-N-[7-(1-methylpyrazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596360
(2S)-1-N-[7-(2-methylpyrazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596530
(2S)-1-N-[7-(1-methylpyrazol-4-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596533

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 77107182) is 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CC(F)C4)c3)c3sccc3n2)cn1.
What is the InChIKey of 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is TZMVXOUCXQEEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8S/c1-27-11-14(9-22-27)24-18-25-15-2-5-29-17(15)16(26-18)12-8-23-28(10-12)19(3-4-21)6-13(20)7-19/h2,5,8-11,13H,3,6-7H2,1H3,(H,24,25,26).
What are the key properties of 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 408.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 77107182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).