3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C24H24N6OS — CID 59387196

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(C/C=C/c2cnn(C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H24N6OS/c1-24(21-11-19(15-32-21)18-8-4-6-16(10-18)12-25)20(22(31)30(3)23(26)28-24)9-5-7-17-13-27-29(2)14-17/h4-8,10-11,13-15,20H,9H2,1-3H3,(H2,26,28)/b7-5+/t20?,24-/m0/s1
InChIKeyLKGPFQNEYPRVAX-VOQPLNHBSA-N
MW444.56 g/mol
LogP3.74
Rot. Bonds5

About 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387196) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387196
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(C/C=C/c2cnn(C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H24N6OS/c1-24(21-11-19(15-32-21)18-8-4-6-16(10-18)12-25)20(22(31)30(3)23(26)28-24)9-5-7-17-13-27-29(2)14-17/h4-8,10-11,13-15,20H,9H2,1-3H3,(H2,26,28)/b7-5+/t20?,24-/m0/s1
InChIKeyLKGPFQNEYPRVAX-VOQPLNHBSA-N
XLogP3.74
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Related Compounds

3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71450028
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 59387142
(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59387147
(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1-methyl-4-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
CID 70142740
(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one
CID 89247713
(6S)-2-amino-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
CID 25004647
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylindazol-5-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59386805
5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile
CID 59386959
3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387003
3-[5-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387059
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387085
2-[4-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyrazol-1-yl]acetonitrile
CID 59387107

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387196) is 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(C/C=C/c2cnn(C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is LKGPFQNEYPRVAX-VOQPLNHBSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-24(21-11-19(15-32-21)18-8-4-6-16(10-18)12-25)20(22(31)30(3)23(26)28-24)9-5-7-17-13-27-29(2)14-17/h4-8,10-11,13-15,20H,9H2,1-3H3,(H2,26,28)/b7-5+/t20?,24-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 444.56 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).