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-2-yl]benzonitrile

C24H24N6OS — CID 70135726

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-2-yl]benzonitrile
SMILESCN1C(=O)C(C/C=C/c2cnn(C)c2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/C24H24N6OS/c1-24(21-11-10-20(32-21)18-8-4-6-16(12-18)13-25)19(22(31)30(3)23(26)28-24)9-5-7-17-14-27-29(2)15-17/h4-8,10-12,14-15,19H,9H2,1-3H3,(H2,26,28)/b7-5+/t19?,24-/m0/s1
InChIKeyFDZJKGQORZSRAK-PUCHKUOCSA-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-2-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-2-yl]benzonitrile (PubChem CID 70135726) 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-2-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-2-yl]benzonitrile
PubChem CID70135726
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-2-yl]benzonitrile
SMILESCN1C(=O)C(C/C=C/c2cnn(C)c2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/C24H24N6OS/c1-24(21-11-10-20(32-21)18-8-4-6-16(12-18)13-25)19(22(31)30(3)23(26)28-24)9-5-7-17-14-27-29(2)15-17/h4-8,10-12,14-15,19H,9H2,1-3H3,(H2,26,28)/b7-5+/t19?,24-/m0/s1
InChIKeyFDZJKGQORZSRAK-PUCHKUOCSA-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

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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-2-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-2-yl]benzonitrile (CID 70135726) 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-2-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-2-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-2-yl]benzonitrile is CN1C(=O)C(C/C=C/c2cnn(C)c2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)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-2-yl]benzonitrile?
The InChIKey is FDZJKGQORZSRAK-PUCHKUOCSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-24(21-11-10-20(32-21)18-8-4-6-16(12-18)13-25)19(22(31)30(3)23(26)28-24)9-5-7-17-14-27-29(2)15-17/h4-8,10-12,14-15,19H,9H2,1-3H3,(H2,26,28)/b7-5+/t19?,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-2-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-2-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-2-yl]benzonitrile is sourced from PubChem (CID 70135726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).