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

C25H25N5OS — CID 59388907

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(CCCc2ccncc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H25N5OS/c1-25(22-14-20(16-32-22)19-7-3-6-18(13-19)15-26)21(23(31)30(2)24(27)29-25)8-4-5-17-9-11-28-12-10-17/h3,6-7,9-14,16,21H,4-5,8H2,1-2H3,(H2,27,29)/t21?,25-/m0/s1
InChIKeyCVAJZTCEHKEBDW-QBGQUKIHSA-N
MW443.58 g/mol
LogP4.32
Rot. Bonds6

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59388907) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59388907
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(CCCc2ccncc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H25N5OS/c1-25(22-14-20(16-32-22)19-7-3-6-18(13-19)15-26)21(23(31)30(2)24(27)29-25)8-4-5-17-9-11-28-12-10-17/h3,6-7,9-14,16,21H,4-5,8H2,1-2H3,(H2,27,29)/t21?,25-/m0/s1
InChIKeyCVAJZTCEHKEBDW-QBGQUKIHSA-N
XLogP4.32
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59388907) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(CCCc2ccncc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is CVAJZTCEHKEBDW-QBGQUKIHSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-25(22-14-20(16-32-22)19-7-3-6-18(13-19)15-26)21(23(31)30(2)24(27)29-25)8-4-5-17-9-11-28-12-10-17/h3,6-7,9-14,16,21H,4-5,8H2,1-2H3,(H2,27,29)/t21?,25-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 443.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59388907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).