3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C25H22N6OS — CID 59388273

IUPAC3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H22N6OS/c1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)30(2)24(27)29-25)17-7-8-20-18(10-17)13-28-31(20)3/h4-11,13-14,22H,1-3H3,(H2,27,29)/t22-,25+/m0/s1
InChIKeyYSUVYGLNZBSDGN-WIOPSUGQSA-N
MW454.56 g/mol
LogP3.96
Rot. Bonds3

About 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59388273) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59388273
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H22N6OS/c1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)30(2)24(27)29-25)17-7-8-20-18(10-17)13-28-31(20)3/h4-11,13-14,22H,1-3H3,(H2,27,29)/t22-,25+/m0/s1
InChIKeyYSUVYGLNZBSDGN-WIOPSUGQSA-N
XLogP3.96
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59388273) is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is YSUVYGLNZBSDGN-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)30(2)24(27)29-25)17-7-8-20-18(10-17)13-28-31(20)3/h4-11,13-14,22H,1-3H3,(H2,27,29)/t22-,25+/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 454.56 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59388273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).