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

C26H27N7OS — CID 59387149

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(C2CCN(c3cncnc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H27N7OS/c1-26(22-11-20(15-35-22)19-5-3-4-17(10-19)12-27)23(24(34)32(2)25(28)31-26)18-6-8-33(9-7-18)21-13-29-16-30-14-21/h3-5,10-11,13-16,18,23H,6-9H2,1-2H3,(H2,28,31)/t23?,26-/m1/s1
InChIKeyGBJUYIMWGKFCTB-ANWICMFUSA-N
MW485.62 g/mol
LogP3.61
Rot. Bonds4

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387149) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387149
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(C2CCN(c3cncnc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H27N7OS/c1-26(22-11-20(15-35-22)19-5-3-4-17(10-19)12-27)23(24(34)32(2)25(28)31-26)18-6-8-33(9-7-18)21-13-29-16-30-14-21/h3-5,10-11,13-16,18,23H,6-9H2,1-2H3,(H2,28,31)/t23?,26-/m1/s1
InChIKeyGBJUYIMWGKFCTB-ANWICMFUSA-N
XLogP3.61
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387149) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(C2CCN(c3cncnc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is GBJUYIMWGKFCTB-ANWICMFUSA-N. The full InChI is InChI=1S/C26H27N7OS/c1-26(22-11-20(15-35-22)19-5-3-4-17(10-19)12-27)23(24(34)32(2)25(28)31-26)18-6-8-33(9-7-18)21-13-29-16-30-14-21/h3-5,10-11,13-16,18,23H,6-9H2,1-2H3,(H2,28,31)/t23?,26-/m1/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 485.62 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).