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

C26H24N6OS — CID 70129656

IUPAC5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H24N6OS/c1-25(2,15-28)20-7-5-17(6-8-20)22-23(33)32(4)24(29)31-26(22,3)21-10-19(14-34-21)18-9-16(11-27)12-30-13-18/h5-10,12-14,22H,1-4H3,(H2,29,31)/t22-,26+/m0/s1
InChIKeyKPYAQYYBUFWYAB-BKMJKUGQSA-N
MW468.59 g/mol
LogP4.27
Rot. Bonds4

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

5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 70129656) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID70129656
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H24N6OS/c1-25(2,15-28)20-7-5-17(6-8-20)22-23(33)32(4)24(29)31-26(22,3)21-10-19(14-34-21)18-9-16(11-27)12-30-13-18/h5-10,12-14,22H,1-4H3,(H2,29,31)/t22-,26+/m0/s1
InChIKeyKPYAQYYBUFWYAB-BKMJKUGQSA-N
XLogP4.27
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 70129656) is 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is KPYAQYYBUFWYAB-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-25(2,15-28)20-7-5-17(6-8-20)22-23(33)32(4)24(29)31-26(22,3)21-10-19(14-34-21)18-9-16(11-27)12-30-13-18/h5-10,12-14,22H,1-4H3,(H2,29,31)/t22-,26+/m0/s1.
What are the key properties of 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 468.59 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 70129656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).