3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile

C26H24ClN5OS — CID 67577550

IUPAC3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile
SMILESCN1C(=O)[C@H](c2ccc(C3(N)CC3)cc2)[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H24ClN5OS/c1-25(21-12-18(14-34-21)17-9-15(13-28)10-20(27)11-17)22(23(33)32(2)24(29)31-25)16-3-5-19(6-4-16)26(30)7-8-26/h3-6,9-12,14,22H,7-8,30H2,1-2H3,(H2,29,31)/t22-,25+/m0/s1
InChIKeyFONSGLDFZAMPAG-WIOPSUGQSA-N
MW490.03 g/mol
LogP4.67
Rot. Bonds4

About 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile

3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile (PubChem CID 67577550) has the molecular formula C26H24ClN5OS and a molecular weight of 490.03 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile
PubChem CID67577550
Molecular FormulaC26H24ClN5OS
Molecular Weight490.03 g/mol
Exact Mass489.14
IUPAC Name3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile
SMILESCN1C(=O)[C@H](c2ccc(C3(N)CC3)cc2)[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H24ClN5OS/c1-25(21-12-18(14-34-21)17-9-15(13-28)10-20(27)11-17)22(23(33)32(2)24(29)31-25)16-3-5-19(6-4-16)26(30)7-8-26/h3-6,9-12,14,22H,7-8,30H2,1-2H3,(H2,29,31)/t22-,25+/m0/s1
InChIKeyFONSGLDFZAMPAG-WIOPSUGQSA-N
XLogP4.67
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile (CID 67577550) is 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile is CN1C(=O)[C@H](c2ccc(C3(N)CC3)cc2)[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile?
The InChIKey is FONSGLDFZAMPAG-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H24ClN5OS/c1-25(21-12-18(14-34-21)17-9-15(13-28)10-20(27)11-17)22(23(33)32(2)24(29)31-25)16-3-5-19(6-4-16)26(30)7-8-26/h3-6,9-12,14,22H,7-8,30H2,1-2H3,(H2,29,31)/t22-,25+/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile?
3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile has a molecular weight of 490.03 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 67577550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).