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

C21H21FN4OS — CID 59387284

IUPAC5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@@H](C2CCC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
InChIInChI=1S/C21H21FN4OS/c1-21(18(12-4-3-5-12)19(27)26(2)20(24)25-21)17-9-15(11-28-17)13-6-7-16(22)14(8-13)10-23/h6-9,11-12,18H,3-5H2,1-2H3,(H2,24,25)/t18-,21-/m1/s1
InChIKeyLQPWWHZSWMJTOW-WIYYLYMNSA-N
MW396.49 g/mol
LogP3.84
Rot. Bonds3

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

5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 59387284) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID59387284
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@@H](C2CCC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
InChIInChI=1S/C21H21FN4OS/c1-21(18(12-4-3-5-12)19(27)26(2)20(24)25-21)17-9-15(11-28-17)13-6-7-16(22)14(8-13)10-23/h6-9,11-12,18H,3-5H2,1-2H3,(H2,24,25)/t18-,21-/m1/s1
InChIKeyLQPWWHZSWMJTOW-WIYYLYMNSA-N
XLogP3.84
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{5-[(2e,4s)-2-Imino-1,4-Dimethyl-6-Oxohexahydropyrimidin-4-Yl]thiophen-3-Yl}benzonitrile
CID 11631207
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59262455
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
5-[5-[(4aR,7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 71457166
US10246429, Example 220
CID 126557118
US10870635, Example 85
CID 122647716
(6S)-2-amino-3,6-dimethyl-6-(4-phenylthiophen-2-yl)-5H-pyrimidin-4-one
CID 59386913
(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11681549
5-[5-[2-amino-6-(cyclohexanecarbonyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl]-2-fluorobenzonitrile
CID 15947581
3-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 15948021
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-2-ylimidazol-4-one
CID 15949920
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 15949921

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 59387284) is 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)[C@@H](C2CCC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is LQPWWHZSWMJTOW-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-21(18(12-4-3-5-12)19(27)26(2)20(24)25-21)17-9-15(11-28-17)13-6-7-16(22)14(8-13)10-23/h6-9,11-12,18H,3-5H2,1-2H3,(H2,24,25)/t18-,21-/m1/s1.
What are the key properties of 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 396.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S,5S)-2-amino-5-cyclobutyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59387284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).