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

C25H25N5O2S — CID 70130341

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 70130341) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 70130341
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CC(C)Oc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)nc1
• InChI: InChI=1S/C25H25N5O2S/c1-15(2)32-19-8-9-20(28-13-19)22-23(31)30(4)24(27)29-25(22,3)21-11-18(14-33-21)17-7-5-6-16(10-17)12-26/h5-11,13-15,22H,1-4H3,(H2,27,29)/t22?,25-/m1/s1
• InChIKey: ZSLJXTILGTWSOF-NRWPOFLRSA-N
• XLogP: 4.25
• TPSA: 104.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 70130341) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-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-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-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)nc1.

What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is ZSLJXTILGTWSOF-NRWPOFLRSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15(2)32-19-8-9-20(28-13-19)22-23(31)30(4)24(27)29-25(22,3)21-11-18(14-33-21)17-7-5-6-16(10-17)12-26/h5-11,13-15,22H,1-4H3,(H2,27,29)/t22?,25-/m1/s1.

What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 459.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(5-propan-2-yloxy-2-pyridinyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 70130341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).