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

C26H22N6O2S — CID 122186265

IUPAC4-[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(-c4ccc(C(=O)Nc5ccccc5)cc4)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)16-7-9-17(10-8-16)26(34)31-19-5-3-2-4-6-19/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,33)(H,31,34)
InChIKeyJCGAMELDFSOHNO-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.41
Rot. Bonds6

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

4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide (PubChem CID 122186265) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide
PubChem CID122186265
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC Name4-[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(-c4ccc(C(=O)Nc5ccccc5)cc4)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)16-7-9-17(10-8-16)26(34)31-19-5-3-2-4-6-19/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,33)(H,31,34)
InChIKeyJCGAMELDFSOHNO-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide?
The IUPAC name of 4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide (CID 122186265) is 4-[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 4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide?
The canonical SMILES for 4-[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(-c4ccc(C(=O)Nc5ccccc5)cc4)csc23)cn1.
What is the InChIKey of 4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide?
The InChIKey is JCGAMELDFSOHNO-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)16-7-9-17(10-8-16)26(34)31-19-5-3-2-4-6-19/h2-13,15H,14H2,1H3,(H2,27,29)(H,28,33)(H,31,34).
What are the key properties of 4-[4-amino-7-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]-N-phenylbenzamide?
4-[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 4-[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 122186265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).