3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide

C26H22N6O2S — CID 122186264

IUPAC3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide
SMILESCNC(=O)Cn1cc(-c2cnc(N)c3c(-c4cccc(C(=O)Nc5ccccc5)c4)csc23)cn1
InChIInChI=1S/C26H22N6O2S/c1-28-22(33)14-32-13-18(11-30-32)20-12-29-25(27)23-21(15-35-24(20)23)16-6-5-7-17(10-16)26(34)31-19-8-3-2-4-9-19/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,33)(H,31,34)
InChIKeyPXLMOPVDRKCCFN-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.41
Rot. Bonds6

About 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide

3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide (PubChem CID 122186264) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide
PubChem CID122186264
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC Name3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide
SMILESCNC(=O)Cn1cc(-c2cnc(N)c3c(-c4cccc(C(=O)Nc5ccccc5)c4)csc23)cn1
InChIInChI=1S/C26H22N6O2S/c1-28-22(33)14-32-13-18(11-30-32)20-12-29-25(27)23-21(15-35-24(20)23)16-6-5-7-17(10-16)26(34)31-19-8-3-2-4-9-19/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,33)(H,31,34)
InChIKeyPXLMOPVDRKCCFN-UHFFFAOYSA-N
XLogP4.41
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-methyl-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 18450846
1-(5-(4-Amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl)indolin-1-yl)-2-phenylethan-1-one
CID 53469634
US10100058, Example 105
CID 134540034
1-[4-[4-Amino-7-[1-(1-methyl-2-oxopyrrolidin-3-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 70685579
2-(1-benzylpyrazol-4-yl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
CID 11951727
N-[3-(4-Amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]benzamide
CID 16223901
1-(4-(4-Amino-7-(3-(methylcarbamoyl)phenyl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 18450694
N-Butyl-3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 44590560
N-Phenyl-3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 44590563
1-[5-[4-Amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone
CID 53466951
4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide
CID 122186265
US10100058, Example 1
CID 134539527

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide?
The IUPAC name of 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide (CID 122186264) is 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide.
What is the SMILES notation for 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide?
The canonical SMILES for 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide is CNC(=O)Cn1cc(-c2cnc(N)c3c(-c4cccc(C(=O)Nc5ccccc5)c4)csc23)cn1.
What is the InChIKey of 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide?
The InChIKey is PXLMOPVDRKCCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S/c1-28-22(33)14-32-13-18(11-30-32)20-12-29-25(27)23-21(15-35-24(20)23)16-6-5-7-17(10-16)26(34)31-19-8-3-2-4-9-19/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,33)(H,31,34).
What are the key properties of 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide?
3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide has a molecular weight of 482.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide is sourced from PubChem (CID 122186264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).