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

C26H21N7OS — CID 59387186

IUPAC6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(C#N)nn(C)c3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H21N7OS/c1-26(22-11-18(14-35-22)16-6-4-5-15(9-16)12-27)23(24(34)32(2)25(29)30-26)17-7-8-19-20(13-28)31-33(3)21(19)10-17/h4-11,14,23H,1-3H3,(H2,29,30)/t23-,26+/m0/s1
InChIKeyJOGXDMVAQUHENJ-JYFHCDHNSA-N
MW479.57 g/mol
LogP3.83
Rot. Bonds3

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

6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile (PubChem CID 59387186) has the molecular formula C26H21N7OS and a molecular weight of 479.57 g/mol. Its IUPAC name is 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile.

Molecular Properties

Compound Name6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile
PubChem CID59387186
Molecular FormulaC26H21N7OS
Molecular Weight479.57 g/mol
Exact Mass479.15
IUPAC Name6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc3c(C#N)nn(C)c3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H21N7OS/c1-26(22-11-18(14-35-22)16-6-4-5-15(9-16)12-27)23(24(34)32(2)25(29)30-26)17-7-8-19-20(13-28)31-33(3)21(19)10-17/h4-11,14,23H,1-3H3,(H2,29,30)/t23-,26+/m0/s1
InChIKeyJOGXDMVAQUHENJ-JYFHCDHNSA-N
XLogP3.83
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile?
The IUPAC name of 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile (CID 59387186) is 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile.
What is the SMILES notation for 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile?
The canonical SMILES for 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile is CN1C(=O)[C@H](c2ccc3c(C#N)nn(C)c3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile?
The InChIKey is JOGXDMVAQUHENJ-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H21N7OS/c1-26(22-11-18(14-35-22)16-6-4-5-15(9-16)12-27)23(24(34)32(2)25(29)30-26)17-7-8-19-20(13-28)31-33(3)21(19)10-17/h4-11,14,23H,1-3H3,(H2,29,30)/t23-,26+/m0/s1.
What are the key properties of 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile?
6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile has a molecular weight of 479.57 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-1-methylindazole-3-carbonitrile is sourced from PubChem (CID 59387186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).