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

C29H31N7O2S — CID 134539984

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(OCc2cccnc2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H31N7O2S/c1-4-35(5-2)20(3)16-31-29(37)22-14-25(33-27(15-22)38-19-21-8-6-11-30-17-21)23-18-32-36-12-10-24(34-28(23)36)26-9-7-13-39-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,31,37)/t20-/m0/s1
InChIKeyGFODCDABGPZQLI-FQEVSTJZSA-N
MW541.68 g/mol
LogP4.95
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539984) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539984
Molecular FormulaC29H31N7O2S
Molecular Weight541.68 g/mol
Exact Mass541.23
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(OCc2cccnc2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C29H31N7O2S/c1-4-35(5-2)20(3)16-31-29(37)22-14-25(33-27(15-22)38-19-21-8-6-11-30-17-21)23-18-32-36-12-10-24(34-28(23)36)26-9-7-13-39-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,31,37)/t20-/m0/s1
InChIKeyGFODCDABGPZQLI-FQEVSTJZSA-N
XLogP4.95
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

US10100058, Example 211
CID 134539877
US10100058, Example 348
CID 134539892
N-[6-[3-[(3-fluorobenzoyl)amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]-3-methylthiophene-2-carboxamide
CID 59175242
N-(furan-2-ylmethyl)-3-methyl-1-pyridin-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 3435520
[4-[2-(4-Methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-thiophenyl)methanone
CID 44607591
7-(5-Fluoro-2-methoxy-3-pyridinyl)-2-[[3-(oxan-4-yl)-1-propan-2-ylpyrazol-5-yl]amino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 89823802
US10100058, Example 210
CID 134539747
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)thiophene-2-carboxamide
CID 169552602
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[1-[4-(2,2-difluoroethoxy)phenyl]ethyl]thiophene-2-carboxamide
CID 169552642
US10100058, Example 247
CID 134539429
US10100058, Example 349
CID 134539443
US10100058, Example 343
CID 134539500

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539984) is N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-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-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(OCc2cccnc2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is GFODCDABGPZQLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N7O2S/c1-4-35(5-2)20(3)16-31-29(37)22-14-25(33-27(15-22)38-19-21-8-6-11-30-17-21)23-18-32-36-12-10-24(34-28(23)36)26-9-7-13-39-26/h6-15,17-18,20H,4-5,16,19H2,1-3H3,(H,31,37)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 4.95, 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-(pyridin-3-ylmethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).