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

C27H24N6OS — CID 145459637

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

2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile (PubChem CID 145459637) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile
• PubChem CID: 145459637
• Molecular Formula: C27H24N6OS
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.17
• IUPAC Name: 2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile
• SMILES: CN1C(=O)[C@H](c2ccc(C3(N)CC3)cc2)[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N
• InChI: InChI=1S/C27H24N6OS/c1-26(22-12-19-18-11-15(13-28)3-8-20(18)31-14-21(19)35-22)23(24(34)33(2)25(29)32-26)16-4-6-17(7-5-16)27(30)9-10-27/h3-8,11-12,14,23H,9-10,30H2,1-2H3,(H2,29,32)/t23-,26+/m0/s1
• InChIKey: UHOBOIZBFSPXLO-JYFHCDHNSA-N
• XLogP: 4.05
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile (CID 145459637) is 2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile.

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

The canonical SMILES for 2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile is CN1C(=O)[C@H](c2ccc(C3(N)CC3)cc2)[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N.

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

The InChIKey is UHOBOIZBFSPXLO-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H24N6OS/c1-26(22-12-19-18-11-15(13-28)3-8-20(18)31-14-21(19)35-22)23(24(34)33(2)25(29)32-26)16-4-6-17(7-5-16)27(30)9-10-27/h3-8,11-12,14,23H,9-10,30H2,1-2H3,(H2,29,32)/t23-,26+/m0/s1.

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

2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile has a molecular weight of 480.60 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile is sourced from PubChem (CID 145459637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).