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

C28H35N7O2S — CID 134539867

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCOC1CN(c2cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c3cnn4ccc(-c5cccs5)nc34)n2)C1
InChIInChI=1S/C28H35N7O2S/c1-5-33(6-2)19(4)15-29-28(36)20-13-24(31-26(14-20)34-17-21(18-34)37-7-3)22-16-30-35-11-10-23(32-27(22)35)25-9-8-12-38-25/h8-14,16,19,21H,5-7,15,17-18H2,1-4H3,(H,29,36)/t19-/m0/s1
InChIKeyQTGWDVDXFPYFOD-IBGZPJMESA-N
MW533.70 g/mol
LogP4.20
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539867) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(3-ethoxyazetidin-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-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539867
Molecular FormulaC28H35N7O2S
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCOC1CN(c2cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c3cnn4ccc(-c5cccs5)nc34)n2)C1
InChIInChI=1S/C28H35N7O2S/c1-5-33(6-2)19(4)15-29-28(36)20-13-24(31-26(14-20)34-17-21(18-34)37-7-3)22-16-30-35-11-10-23(32-27(22)35)25-9-8-12-38-25/h8-14,16,19,21H,5-7,15,17-18H2,1-4H3,(H,29,36)/t19-/m0/s1
InChIKeyQTGWDVDXFPYFOD-IBGZPJMESA-N
XLogP4.20
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.20
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-(3-ethoxyazetidin-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-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539867) is N-[(2S)-2-(diethylamino)propyl]-2-(3-ethoxyazetidin-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-(3-ethoxyazetidin-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-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCOC1CN(c2cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c3cnn4ccc(-c5cccs5)nc34)n2)C1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is QTGWDVDXFPYFOD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-5-33(6-2)19(4)15-29-28(36)20-13-24(31-26(14-20)34-17-21(18-34)37-7-3)22-16-30-35-11-10-23(32-27(22)35)25-9-8-12-38-25/h8-14,16,19,21H,5-7,15,17-18H2,1-4H3,(H,29,36)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 4.20, 11 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-(3-ethoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).