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

C27H34N8OS — CID 134539749

IUPAC2-[(3R)-3-aminopyrrolidin-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](N)C2)c1
InChIInChI=1S/C27H34N8OS/c1-4-33(5-2)18(3)15-29-27(36)19-13-23(31-25(14-19)34-10-8-20(28)17-34)21-16-30-35-11-9-22(32-26(21)35)24-7-6-12-37-24/h6-7,9,11-14,16,18,20H,4-5,8,10,15,17,28H2,1-3H3,(H,29,36)/t18-,20+/m0/s1
InChIKeyIQFCWPZFRWBDMC-AZUAARDMSA-N
MW518.69 g/mol
LogP3.52
Rot. Bonds9

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

2-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539749) has the molecular formula C27H34N8OS and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-[(3R)-3-aminopyrrolidin-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-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539749
Molecular FormulaC27H34N8OS
Molecular Weight518.69 g/mol
Exact Mass518.26
IUPAC Name2-[(3R)-3-aminopyrrolidin-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](N)C2)c1
InChIInChI=1S/C27H34N8OS/c1-4-33(5-2)18(3)15-29-27(36)19-13-23(31-25(14-19)34-10-8-20(28)17-34)21-16-30-35-11-9-22(32-26(21)35)24-7-6-12-37-24/h6-7,9,11-14,16,18,20H,4-5,8,10,15,17,28H2,1-3H3,(H,29,36)/t18-,20+/m0/s1
InChIKeyIQFCWPZFRWBDMC-AZUAARDMSA-N
XLogP3.52
TPSA104.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopyrrolidin-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-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539749) is 2-[(3R)-3-aminopyrrolidin-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-[(3R)-3-aminopyrrolidin-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-[(3R)-3-aminopyrrolidin-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](N)C2)c1.
What is the InChIKey of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is IQFCWPZFRWBDMC-AZUAARDMSA-N. The full InChI is InChI=1S/C27H34N8OS/c1-4-33(5-2)18(3)15-29-27(36)19-13-23(31-25(14-19)34-10-8-20(28)17-34)21-16-30-35-11-9-22(32-26(21)35)24-7-6-12-37-24/h6-7,9,11-14,16,18,20H,4-5,8,10,15,17,28H2,1-3H3,(H,29,36)/t18-,20+/m0/s1.
What are the key properties of 2-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-[(3R)-3-aminopyrrolidin-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 518.69 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopyrrolidin-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 134539749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).