1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide

C28H32N8O4S — CID 155379138

IUPAC1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4nccc(CCS(=O)(=O)C5CC5)n4)CCN(CC#N)CC3)nc2)n1
InChIInChI=1S/C28H32N8O4S/c1-2-40-25-19-30-18-23(34-25)20-3-6-24(32-17-20)35-27(37)28(9-13-36(14-10-28)15-11-29)26-31-12-7-21(33-26)8-16-41(38,39)22-4-5-22/h3,6-7,12,17-19,22H,2,4-5,8-10,13-16H2,1H3,(H,32,35,37)
InChIKeyUKMJZKMLCVJUMK-UHFFFAOYSA-N
MW576.68 g/mol
LogP2.34
Rot. Bonds11

About 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide

1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 155379138) has the molecular formula C28H32N8O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide
PubChem CID155379138
Molecular FormulaC28H32N8O4S
Molecular Weight576.68 g/mol
Exact Mass576.23
IUPAC Name1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4nccc(CCS(=O)(=O)C5CC5)n4)CCN(CC#N)CC3)nc2)n1
InChIInChI=1S/C28H32N8O4S/c1-2-40-25-19-30-18-23(34-25)20-3-6-24(32-17-20)35-27(37)28(9-13-36(14-10-28)15-11-29)26-31-12-7-21(33-26)8-16-41(38,39)22-4-5-22/h3,6-7,12,17-19,22H,2,4-5,8-10,13-16H2,1H3,(H,32,35,37)
InChIKeyUKMJZKMLCVJUMK-UHFFFAOYSA-N
XLogP2.34
TPSA163.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide (CID 155379138) is 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide is CCOc1cncc(-c2ccc(NC(=O)C3(c4nccc(CCS(=O)(=O)C5CC5)n4)CCN(CC#N)CC3)nc2)n1.
What is the InChIKey of 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is UKMJZKMLCVJUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4S/c1-2-40-25-19-30-18-23(34-25)20-3-6-24(32-17-20)35-27(37)28(9-13-36(14-10-28)15-11-29)26-31-12-7-21(33-26)8-16-41(38,39)22-4-5-22/h3,6-7,12,17-19,22H,2,4-5,8-10,13-16H2,1H3,(H,32,35,37).
What are the key properties of 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide?
1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 576.68 g/mol, XLogP of 2.34, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-4-[4-(2-cyclopropylsulfonylethyl)pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 155379138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).