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

C31H38N8O2S — CID 134539795

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(pyrrolidine-1-carbonyl)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)N2CCCC2)c1
InChIInChI=1S/C31H38N8O2S/c1-4-36(5-2)21(3)19-32-30(40)22-17-25(23-20-33-39-15-10-24(35-29(23)39)27-9-8-16-42-27)34-28(18-22)38-14-11-26(38)31(41)37-12-6-7-13-37/h8-10,15-18,20-21,26H,4-7,11-14,19H2,1-3H3,(H,32,40)/t21-,26-/m0/s1
InChIKeyPKJHWFBMDFRPGO-LVXARBLLSA-N
MW586.77 g/mol
LogP4.18
Rot. Bonds10

About N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539795) has the molecular formula C31H38N8O2S and a molecular weight of 586.77 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539795
Molecular FormulaC31H38N8O2S
Molecular Weight586.77 g/mol
Exact Mass586.28
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(pyrrolidine-1-carbonyl)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)N2CCCC2)c1
InChIInChI=1S/C31H38N8O2S/c1-4-36(5-2)21(3)19-32-30(40)22-17-25(23-20-33-39-15-10-24(35-29(23)39)27-9-8-16-42-27)34-28(18-22)38-14-11-26(38)31(41)37-12-6-7-13-37/h8-10,15-18,20-21,26H,4-7,11-14,19H2,1-3H3,(H,32,40)/t21-,26-/m0/s1
InChIKeyPKJHWFBMDFRPGO-LVXARBLLSA-N
XLogP4.18
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.77
LogP ≤ 54.18
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-[(2S)-2-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539795) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)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)N2CCCC2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(pyrrolidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is PKJHWFBMDFRPGO-LVXARBLLSA-N. The full InChI is InChI=1S/C31H38N8O2S/c1-4-36(5-2)21(3)19-32-30(40)22-17-25(23-20-33-39-15-10-24(35-29(23)39)27-9-8-16-42-27)34-28(18-22)38-14-11-26(38)31(41)37-12-6-7-13-37/h8-10,15-18,20-21,26H,4-7,11-14,19H2,1-3H3,(H,32,40)/t21-,26-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 586.77 g/mol, XLogP of 4.18, 10 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-[(2S)-2-(pyrrolidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).