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

C26H21N5OS — CID 59387022

IUPAC3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc3ncccc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H21N5OS/c1-26(22-13-20(15-33-22)17-6-3-5-16(11-17)14-27)23(24(32)31(2)25(28)30-26)19-8-9-21-18(12-19)7-4-10-29-21/h3-13,15,23H,1-2H3,(H2,28,30)/t23-,26+/m0/s1
InChIKeyKYVZOMXGAPLIDD-JYFHCDHNSA-N
MW451.56 g/mol
LogP4.62
Rot. Bonds3

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

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387022) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387022
Molecular FormulaC26H21N5OS
Molecular Weight451.56 g/mol
Exact Mass451.15
IUPAC Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc3ncccc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H21N5OS/c1-26(22-13-20(15-33-22)17-6-3-5-16(11-17)14-27)23(24(32)31(2)25(28)30-26)19-8-9-21-18(12-19)7-4-10-29-21/h3-13,15,23H,1-2H3,(H2,28,30)/t23-,26+/m0/s1
InChIKeyKYVZOMXGAPLIDD-JYFHCDHNSA-N
XLogP4.62
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387022) is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@H](c2ccc3ncccc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is KYVZOMXGAPLIDD-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-26(22-13-20(15-33-22)17-6-3-5-16(11-17)14-27)23(24(32)31(2)25(28)30-26)19-8-9-21-18(12-19)7-4-10-29-21/h3-13,15,23H,1-2H3,(H2,28,30)/t23-,26+/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 451.56 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).