benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

C29H30N6O3S — CID 59389038

About benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 59389038) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 59389038
• Molecular Formula: C29H30N6O3S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.21
• IUPAC Name: benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CN1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C29H30N6O3S/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33)/t25?,29-/m1/s1
• InChIKey: AAVHECSCGJHGGR-SNSSHHSLSA-N
• XLogP: 4.35
• TPSA: 124.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate (CID 59389038) is benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is CN1C(=O)C(C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.

What is the InChIKey of benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is AAVHECSCGJHGGR-SNSSHHSLSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-29(24-13-23(18-39-24)22-12-20(14-30)15-32-16-22)25(26(36)34(2)27(31)33-29)21-8-10-35(11-9-21)28(37)38-17-19-6-4-3-5-7-19/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,31,33)/t25?,29-/m1/s1.

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

benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 542.67 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(4S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59389038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).