2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C29H36N8O2S — CID 134539791

IUPAC2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C29H36N8O2S/c1-4-35(5-2)19(3)17-31-29(39)21-15-24(33-26(16-21)36-11-8-20(9-12-36)27(30)38)22-18-32-37-13-10-23(34-28(22)37)25-7-6-14-40-25/h6-7,10,13-16,18-20H,4-5,8-9,11-12,17H2,1-3H3,(H2,30,38)(H,31,39)/t19-/m0/s1
InChIKeyCAVJUIZJNMXJHY-IBGZPJMESA-N
MW560.73 g/mol
LogP3.68
Rot. Bonds10

About 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539791) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539791
Molecular FormulaC29H36N8O2S
Molecular Weight560.73 g/mol
Exact Mass560.27
IUPAC Name2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C29H36N8O2S/c1-4-35(5-2)19(3)17-31-29(39)21-15-24(33-26(16-21)36-11-8-20(9-12-36)27(30)38)22-18-32-37-13-10-23(34-28(22)37)25-7-6-14-40-25/h6-7,10,13-16,18-20H,4-5,8-9,11-12,17H2,1-3H3,(H2,30,38)(H,31,39)/t19-/m0/s1
InChIKeyCAVJUIZJNMXJHY-IBGZPJMESA-N
XLogP3.68
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539791) is 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(C(N)=O)CC2)c1.
What is the InChIKey of 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is CAVJUIZJNMXJHY-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-4-35(5-2)19(3)17-31-29(39)21-15-24(33-26(16-21)36-11-8-20(9-12-36)27(30)38)22-18-32-37-13-10-23(34-28(22)37)25-7-6-14-40-25/h6-7,10,13-16,18-20H,4-5,8-9,11-12,17H2,1-3H3,(H2,30,38)(H,31,39)/t19-/m0/s1.
What are the key properties of 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 560.73 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylpiperidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).