2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C32H38N8O2S — CID 134540100

IUPAC2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC3CC3C2)c1
InChIInChI=1S/C32H38N8O2S/c1-4-37(5-2)20(3)16-33-31(41)21-14-26(24-17-34-40-11-8-25(36-30(24)40)28-7-6-12-43-28)35-29(15-21)39-10-9-27(39)32(42)38-18-22-13-23(22)19-38/h6-8,11-12,14-15,17,20,22-23,27H,4-5,9-10,13,16,18-19H2,1-3H3,(H,33,41)/t20-,22?,23?,27-/m0/s1
InChIKeyKYAOBLZESWVLDK-IJKVAKLZSA-N
MW598.78 g/mol
LogP4.04
Rot. Bonds10

About 2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540100) has the molecular formula C32H38N8O2S and a molecular weight of 598.78 g/mol. Its IUPAC name is 2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540100
Molecular FormulaC32H38N8O2S
Molecular Weight598.78 g/mol
Exact Mass598.28
IUPAC Name2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC3CC3C2)c1
InChIInChI=1S/C32H38N8O2S/c1-4-37(5-2)20(3)16-33-31(41)21-14-26(24-17-34-40-11-8-25(36-30(24)40)28-7-6-12-43-28)35-29(15-21)39-10-9-27(39)32(42)38-18-22-13-23(22)19-38/h6-8,11-12,14-15,17,20,22-23,27H,4-5,9-10,13,16,18-19H2,1-3H3,(H,33,41)/t20-,22?,23?,27-/m0/s1
InChIKeyKYAOBLZESWVLDK-IJKVAKLZSA-N
XLogP4.04
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.78
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540100) is 2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC3CC3C2)c1.
What is the InChIKey of 2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is KYAOBLZESWVLDK-IJKVAKLZSA-N. The full InChI is InChI=1S/C32H38N8O2S/c1-4-37(5-2)20(3)16-33-31(41)21-14-26(24-17-34-40-11-8-25(36-30(24)40)28-7-6-12-43-28)35-29(15-21)39-10-9-27(39)32(42)38-18-22-13-23(22)19-38/h6-8,11-12,14-15,17,20,22-23,27H,4-5,9-10,13,16,18-19H2,1-3H3,(H,33,41)/t20-,22?,23?,27-/m0/s1.
What are the key properties of 2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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 598.78 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)azetidin-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 134540100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).