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

C28H24N6OS — CID 89247850

IUPAC2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile
SMILESCN1C(=O)[C@@H](C2=CC=C(C3(C#N)CC3)CC2)[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N
InChIInChI=1S/C28H24N6OS/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/h3-4,6,8,11-12,14,24H,5,7,9-10H2,1-2H3,(H2,31,33)/t24-,27-/m1/s1
InChIKeyZNROKOPHFDXDFH-SHQCIBLASA-N
MW492.61 g/mol
LogP4.89
Rot. Bonds3

About 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)cyclohexa-1,3-dien-1-yl]-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)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile (PubChem CID 89247850) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile
PubChem CID89247850
Molecular FormulaC28H24N6OS
Molecular Weight492.61 g/mol
Exact Mass492.17
IUPAC Name2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile
SMILESCN1C(=O)[C@@H](C2=CC=C(C3(C#N)CC3)CC2)[C@@](C)(c2cc3c(cnc4ccc(C#N)cc43)s2)N=C1N
InChIInChI=1S/C28H24N6OS/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/h3-4,6,8,11-12,14,24H,5,7,9-10H2,1-2H3,(H2,31,33)/t24-,27-/m1/s1
InChIKeyZNROKOPHFDXDFH-SHQCIBLASA-N
XLogP4.89
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)cyclohexa-1,3-dien-1-yl]-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)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile (CID 89247850) is 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)cyclohexa-1,3-dien-1-yl]-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)cyclohexa-1,3-dien-1-yl]-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)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile is CN1C(=O)[C@@H](C2=CC=C(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)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile?
The InChIKey is ZNROKOPHFDXDFH-SHQCIBLASA-N. The full InChI is InChI=1S/C28H24N6OS/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/h3-4,6,8,11-12,14,24H,5,7,9-10H2,1-2H3,(H2,31,33)/t24-,27-/m1/s1.
What are the key properties of 2-[(4S,5S)-2-amino-5-[4-(1-cyanocyclopropyl)cyclohexa-1,3-dien-1-yl]-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)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile has a molecular weight of 492.61 g/mol, XLogP of 4.89, 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)cyclohexa-1,3-dien-1-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thieno[2,3-c]quinoline-8-carbonitrile is sourced from PubChem (CID 89247850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).