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

C29H31N5OS — CID 59387459

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCc1cccc(N2CCC(C3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)CC2)c1
InChIInChI=1S/C29H31N5OS/c1-19-6-4-9-24(14-19)34-12-10-21(11-13-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-8-5-7-20(15-22)17-30/h4-9,14-16,18,21,26H,10-13H2,1-3H3,(H2,31,32)/t26?,29-/m1/s1
InChIKeyDGUUNKVCVBFRGM-BNGNXUGRSA-N
MW497.67 g/mol
LogP5.13
Rot. Bonds4

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

3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387459) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387459
Molecular FormulaC29H31N5OS
Molecular Weight497.67 g/mol
Exact Mass497.22
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCc1cccc(N2CCC(C3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)CC2)c1
InChIInChI=1S/C29H31N5OS/c1-19-6-4-9-24(14-19)34-12-10-21(11-13-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-8-5-7-20(15-22)17-30/h4-9,14-16,18,21,26H,10-13H2,1-3H3,(H2,31,32)/t26?,29-/m1/s1
InChIKeyDGUUNKVCVBFRGM-BNGNXUGRSA-N
XLogP5.13
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 55.13
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-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387459) is 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is Cc1cccc(N2CCC(C3C(=O)N(C)C(N)=N[C@]3(C)c3cc(-c4cccc(C#N)c4)cs3)CC2)c1.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is DGUUNKVCVBFRGM-BNGNXUGRSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-19-6-4-9-24(14-19)34-12-10-21(11-13-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-8-5-7-20(15-22)17-30/h4-9,14-16,18,21,26H,10-13H2,1-3H3,(H2,31,32)/t26?,29-/m1/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 497.67 g/mol, XLogP of 5.13, 4 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-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).