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

C29H36N8O2S — CID 134539489

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-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(N2CC[C@H]2C(=O)N(C)C)c1
InChIInChI=1S/C29H36N8O2S/c1-6-35(7-2)19(3)17-30-28(38)20-15-23(32-26(16-20)36-12-11-24(36)29(39)34(4)5)21-18-31-37-13-10-22(33-27(21)37)25-9-8-14-40-25/h8-10,13-16,18-19,24H,6-7,11-12,17H2,1-5H3,(H,30,38)/t19-,24-/m0/s1
InChIKeyLLLRBUWGQPGOLE-CYFREDJKSA-N
MW560.73 g/mol
LogP3.65
Rot. Bonds10

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

N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539489) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539489
Molecular FormulaC29H36N8O2S
Molecular Weight560.73 g/mol
Exact Mass560.27
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-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(N2CC[C@H]2C(=O)N(C)C)c1
InChIInChI=1S/C29H36N8O2S/c1-6-35(7-2)19(3)17-30-28(38)20-15-23(32-26(16-20)36-12-11-24(36)29(39)34(4)5)21-18-31-37-13-10-22(33-27(21)37)25-9-8-14-40-25/h8-10,13-16,18-19,24H,6-7,11-12,17H2,1-5H3,(H,30,38)/t19-,24-/m0/s1
InChIKeyLLLRBUWGQPGOLE-CYFREDJKSA-N
XLogP3.65
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539489) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-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(N2CC[C@H]2C(=O)N(C)C)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is LLLRBUWGQPGOLE-CYFREDJKSA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-6-35(7-2)19(3)17-30-28(38)20-15-23(32-26(16-20)36-12-11-24(36)29(39)34(4)5)21-18-31-37-13-10-22(33-27(21)37)25-9-8-14-40-25/h8-10,13-16,18-19,24H,6-7,11-12,17H2,1-5H3,(H,30,38)/t19-,24-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-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 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(dimethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).