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

C28H22N6OS — CID 89005452

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

2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile (PubChem CID 89005452) has the molecular formula C28H22N6OS and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile
• PubChem CID: 89005452
• Molecular Formula: C28H22N6OS
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.16
• IUPAC Name: 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile
• SMILES: CN1C(=O)[C@@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N
• InChI: InChI=1S/C28H22N6OS/c1-27(23-12-20-19-11-16(13-29)3-8-21(19)32-14-22(20)36-23)24(25(35)34(2)26(31)33-27)17-4-6-18(7-5-17)28(15-30)9-10-28/h3-8,11-12,14,24H,9-10H2,1-2H3,(H2,31,33)/t24-,27-/m1/s1
• InChIKey: BVDMUTCAZHJNRR-SHQCIBLASA-N
• XLogP: 4.66
• TPSA: 119.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile (CID 89005452) is 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)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,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile?

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

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

The InChIKey is BVDMUTCAZHJNRR-SHQCIBLASA-N. The full InChI is InChI=1S/C28H22N6OS/c1-27(23-12-20-19-11-16(13-29)3-8-21(19)32-14-22(20)36-23)24(25(35)34(2)26(31)33-27)17-4-6-18(7-5-17)28(15-30)9-10-28/h3-8,11-12,14,24H,9-10H2,1-2H3,(H2,31,33)/t24-,27-/m1/s1.

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

2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile has a molecular weight of 490.59 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile is sourced from PubChem (CID 89005452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).