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

C30H33N9O2S2 — CID 134539874

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)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)Nc2nccs2)c1
InChIInChI=1S/C30H33N9O2S2/c1-4-37(5-2)19(3)17-32-28(40)20-15-23(21-18-33-39-12-8-22(35-27(21)39)25-7-6-13-42-25)34-26(16-20)38-11-9-24(38)29(41)36-30-31-10-14-43-30/h6-8,10,12-16,18-19,24H,4-5,9,11,17H2,1-3H3,(H,32,40)(H,31,36,41)/t19-,24-/m0/s1
InChIKeyHLKMZEWHOCNHKP-CYFREDJKSA-N
MW615.79 g/mol
LogP4.65
Rot. Bonds11

About N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)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-(1,3-thiazol-2-ylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539874) has the molecular formula C30H33N9O2S2 and a molecular weight of 615.79 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)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-(1,3-thiazol-2-ylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539874
Molecular FormulaC30H33N9O2S2
Molecular Weight615.79 g/mol
Exact Mass615.22
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)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)Nc2nccs2)c1
InChIInChI=1S/C30H33N9O2S2/c1-4-37(5-2)19(3)17-32-28(40)20-15-23(21-18-33-39-12-8-22(35-27(21)39)25-7-6-13-42-25)34-26(16-20)38-11-9-24(38)29(41)36-30-31-10-14-43-30/h6-8,10,12-16,18-19,24H,4-5,9,11,17H2,1-3H3,(H,32,40)(H,31,36,41)/t19-,24-/m0/s1
InChIKeyHLKMZEWHOCNHKP-CYFREDJKSA-N
XLogP4.65
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

US10100058, Example 145
CID 134540190
N-[(1R,2S)-2-aminocyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 59603842
Mark-IN-4
CID 68776463
US10100058, Example 162
CID 134539487
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 211
CID 134539877
US10100058, Example 229
CID 134539886
US10100058, Example 141
CID 134539903
US10100058, Example 105
CID 134540034
US10100058, Example 315
CID 134540047
US10100058, Example 225
CID 134540086

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)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-(1,3-thiazol-2-ylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539874) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)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-(1,3-thiazol-2-ylcarbamoyl)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-(1,3-thiazol-2-ylcarbamoyl)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)Nc2nccs2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is HLKMZEWHOCNHKP-CYFREDJKSA-N. The full InChI is InChI=1S/C30H33N9O2S2/c1-4-37(5-2)19(3)17-32-28(40)20-15-23(21-18-33-39-12-8-22(35-27(21)39)25-7-6-13-42-25)34-26(16-20)38-11-9-24(38)29(41)36-30-31-10-14-43-30/h6-8,10,12-16,18-19,24H,4-5,9,11,17H2,1-3H3,(H,32,40)(H,31,36,41)/t19-,24-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)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-(1,3-thiazol-2-ylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 615.79 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(1,3-thiazol-2-ylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).