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

C29H36N8O3S2 — CID 134539664

IUPAC2-[3-(cyclopropylsulfonylamino)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(NS(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/C29H36N8O3S2/c1-4-35(5-2)19(3)15-30-29(38)20-13-25(23-16-31-37-11-10-24(33-28(23)37)26-7-6-12-41-26)32-27(14-20)36-17-21(18-36)34-42(39,40)22-8-9-22/h6-7,10-14,16,19,21-22,34H,4-5,8-9,15,17-18H2,1-3H3,(H,30,38)/t19-/m0/s1
InChIKeyDZBXXHIPGOZESY-IBGZPJMESA-N
MW608.79 g/mol
LogP3.25
Rot. Bonds12

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

2-[3-(cyclopropylsulfonylamino)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539664) has the molecular formula C29H36N8O3S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 2-[3-(cyclopropylsulfonylamino)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-[3-(cyclopropylsulfonylamino)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539664
Molecular FormulaC29H36N8O3S2
Molecular Weight608.79 g/mol
Exact Mass608.24
IUPAC Name2-[3-(cyclopropylsulfonylamino)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(NS(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/C29H36N8O3S2/c1-4-35(5-2)19(3)15-30-29(38)20-13-25(23-16-31-37-11-10-24(33-28(23)37)26-7-6-12-41-26)32-27(14-20)36-17-21(18-36)34-42(39,40)22-8-9-22/h6-7,10-14,16,19,21-22,34H,4-5,8-9,15,17-18H2,1-3H3,(H,30,38)/t19-/m0/s1
InChIKeyDZBXXHIPGOZESY-IBGZPJMESA-N
XLogP3.25
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.79
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylsulfonylamino)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-[3-(cyclopropylsulfonylamino)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539664) is 2-[3-(cyclopropylsulfonylamino)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-[3-(cyclopropylsulfonylamino)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-[3-(cyclopropylsulfonylamino)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(NS(=O)(=O)C3CC3)C2)c1.
What is the InChIKey of 2-[3-(cyclopropylsulfonylamino)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 DZBXXHIPGOZESY-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36N8O3S2/c1-4-35(5-2)19(3)15-30-29(38)20-13-25(23-16-31-37-11-10-24(33-28(23)37)26-7-6-12-41-26)32-27(14-20)36-17-21(18-36)34-42(39,40)22-8-9-22/h6-7,10-14,16,19,21-22,34H,4-5,8-9,15,17-18H2,1-3H3,(H,30,38)/t19-/m0/s1.
What are the key properties of 2-[3-(cyclopropylsulfonylamino)azetidin-1-yl]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-[3-(cyclopropylsulfonylamino)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 608.79 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylsulfonylamino)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 134539664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).