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

C29H31N9OS — CID 134539622

IUPAC2-[1-(2-cyanoethyl)pyrazol-4-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(-c2cnn(CCC#N)c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H31N9OS/c1-4-36(5-2)20(3)16-31-29(39)21-14-25(22-17-32-37(19-22)11-7-10-30)34-26(15-21)23-18-33-38-12-9-24(35-28(23)38)27-8-6-13-40-27/h6,8-9,12-15,17-20H,4-5,7,11,16H2,1-3H3,(H,31,39)/t20-/m0/s1
InChIKeyAUHUKZJHULRGBI-FQEVSTJZSA-N
MW553.70 g/mol
LogP4.76
Rot. Bonds11

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

2-[1-(2-cyanoethyl)pyrazol-4-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539622) has the molecular formula C29H31N9OS and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)pyrazol-4-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)pyrazol-4-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539622
Molecular FormulaC29H31N9OS
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name2-[1-(2-cyanoethyl)pyrazol-4-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(-c2cnn(CCC#N)c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H31N9OS/c1-4-36(5-2)20(3)16-31-29(39)21-14-25(22-17-32-37(19-22)11-7-10-30)34-26(15-21)23-18-33-38-12-9-24(35-28(23)38)27-8-6-13-40-27/h6,8-9,12-15,17-20H,4-5,7,11,16H2,1-3H3,(H,31,39)/t20-/m0/s1
InChIKeyAUHUKZJHULRGBI-FQEVSTJZSA-N
XLogP4.76
TPSA117.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)pyrazol-4-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-[1-(2-cyanoethyl)pyrazol-4-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539622) is 2-[1-(2-cyanoethyl)pyrazol-4-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-[1-(2-cyanoethyl)pyrazol-4-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-[1-(2-cyanoethyl)pyrazol-4-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(-c2cnn(CCC#N)c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of 2-[1-(2-cyanoethyl)pyrazol-4-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is AUHUKZJHULRGBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N9OS/c1-4-36(5-2)20(3)16-31-29(39)21-14-25(22-17-32-37(19-22)11-7-10-30)34-26(15-21)23-18-33-38-12-9-24(35-28(23)38)27-8-6-13-40-27/h6,8-9,12-15,17-20H,4-5,7,11,16H2,1-3H3,(H,31,39)/t20-/m0/s1.
What are the key properties of 2-[1-(2-cyanoethyl)pyrazol-4-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-[1-(2-cyanoethyl)pyrazol-4-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 553.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)pyrazol-4-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 134539622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).