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

C29H36N8O2S — CID 134539415

IUPACN-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCC(CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1)N(CC)CC
InChIInChI=1S/C29H36N8O2S/c1-5-20(35(6-2)7-3)17-31-28(38)19-15-23(33-26(16-19)36-12-11-24(36)29(39)30-4)21-18-32-37-13-10-22(34-27(21)37)25-9-8-14-40-25/h8-10,13-16,18,20,24H,5-7,11-12,17H2,1-4H3,(H,30,39)(H,31,38)/t20?,24-/m0/s1
InChIKeyBNUBSCPYPFGWLI-JWIMYKKASA-N
MW560.73 g/mol
LogP3.69
Rot. Bonds11

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

N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539415) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539415
Molecular FormulaC29H36N8O2S
Molecular Weight560.73 g/mol
Exact Mass560.27
IUPAC NameN-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCC(CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1)N(CC)CC
InChIInChI=1S/C29H36N8O2S/c1-5-20(35(6-2)7-3)17-31-28(38)19-15-23(33-26(16-19)36-12-11-24(36)29(39)30-4)21-18-32-37-13-10-22(34-27(21)37)25-9-8-14-40-25/h8-10,13-16,18,20,24H,5-7,11-12,17H2,1-4H3,(H,30,39)(H,31,38)/t20?,24-/m0/s1
InChIKeyBNUBSCPYPFGWLI-JWIMYKKASA-N
XLogP3.69
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-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 N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539415) is N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCC(CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1)N(CC)CC.
What is the InChIKey of N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is BNUBSCPYPFGWLI-JWIMYKKASA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-5-20(35(6-2)7-3)17-31-28(38)19-15-23(33-26(16-19)36-12-11-24(36)29(39)30-4)21-18-32-37-13-10-22(34-27(21)37)25-9-8-14-40-25/h8-10,13-16,18,20,24H,5-7,11-12,17H2,1-4H3,(H,30,39)(H,31,38)/t20?,24-/m0/s1.
What are the key properties of N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)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 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)butyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).