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

C26H26N4O2S — CID 89115856

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCC(C)Oc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1
InChIInChI=1S/C26H26N4O2S/c1-16(2)32-21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-33-22)19-7-5-6-17(12-19)14-27/h5-13,15-16,23H,1-4H3,(H2,28,29)/t23?,26-/m1/s1
InChIKeyPXLSXHBWWRAMHO-ANWICMFUSA-N
MW458.59 g/mol
LogP4.86
Rot. Bonds5

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 89115856) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID89115856
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCC(C)Oc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1
InChIInChI=1S/C26H26N4O2S/c1-16(2)32-21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-33-22)19-7-5-6-17(12-19)14-27/h5-13,15-16,23H,1-4H3,(H2,28,29)/t23?,26-/m1/s1
InChIKeyPXLSXHBWWRAMHO-ANWICMFUSA-N
XLogP4.86
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.86
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-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 89115856) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CC(C)Oc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is PXLSXHBWWRAMHO-ANWICMFUSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-16(2)32-21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-33-22)19-7-5-6-17(12-19)14-27/h5-13,15-16,23H,1-4H3,(H2,28,29)/t23?,26-/m1/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 458.59 g/mol, XLogP of 4.86, 5 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-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 89115856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).