2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile

C27H23N5OS — CID 59388055

About 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile

2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile (PubChem CID 59388055) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile
• PubChem CID: 59388055
• Molecular Formula: C27H23N5OS
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.16
• IUPAC Name: 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile
• SMILES: CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc3cnc4ccc(C#N)cc4c3s2)N=C1N
• InChI: InChI=1S/C27H23N5OS/c1-27(22-12-19-14-30-21-10-3-15(13-28)11-20(21)24(19)34-22)23(25(33)32(2)26(29)31-27)18-8-6-17(7-9-18)16-4-5-16/h3,6-12,14,16,23H,4-5H2,1-2H3,(H2,29,31)/t23-,27+/m0/s1
• InChIKey: WXSSMKIMGUBXSE-WNCULLNHSA-N
• XLogP: 4.98
• TPSA: 95.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile?

The IUPAC name of 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile (CID 59388055) is 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile.

What is the SMILES notation for 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile?

The canonical SMILES for 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile is CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc3cnc4ccc(C#N)cc4c3s2)N=C1N.

What is the InChIKey of 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile?

The InChIKey is WXSSMKIMGUBXSE-WNCULLNHSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-27(22-12-19-14-30-21-10-3-15(13-28)11-20(21)24(19)34-22)23(25(33)32(2)26(29)31-27)18-8-6-17(7-9-18)16-4-5-16/h3,6-12,14,16,23H,4-5H2,1-2H3,(H2,29,31)/t23-,27+/m0/s1.

What are the key properties of 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile?

2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile has a molecular weight of 465.58 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[3,2-c]quinoline-8-carbonitrile is sourced from PubChem (CID 59388055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).