[2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

C62H62N12O7S3 — CID 160892102

About [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

[2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 160892102) has the molecular formula C62H62N12O7S3 and a molecular weight of 1183.46 g/mol. Its IUPAC name is [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• PubChem CID: 160892102
• Molecular Formula: C62H62N12O7S3
• Molecular Weight: 1183.46 g/mol
• Exact Mass: 1182.40
• IUPAC Name: [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• SMILES: COC(=O)c1cc2c(s1)CCCC2.Cn1cc(-c2nc3nccc(-c4cccc(N)c4CO)c3[nH]2)cn1.Cn1cc(-c2nc3nccc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4CO)c3[nH]2)cn1.O=C(O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C26H24N6O2S.C17H16N6O.C10H12O2S.C9H10O2S/c1-32-13-16(12-28-32)24-30-23-18(9-10-27-25(23)31-24)17-6-4-7-20(19(17)14-33)29-26(34)22-11-15-5-2-3-8-21(15)35-22;1-23-8-10(7-20-23)16-21-15-12(5-6-19-17(15)22-16)11-3-2-4-14(18)13(11)9-24;1-12-10(11)9-6-7-4-2-3-5-8(7)13-9;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h4,6-7,9-13,33H,2-3,5,8,14H2,1H3,(H,29,34)(H,27,30,31);2-8,24H,9,18H2,1H3,(H,19,21,22);6H,2-5H2,1H3;5H,1-4H2,(H,10,11)
• InChIKey: SOKGQYPHPBJFGQ-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 277.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.46
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?

The IUPAC name of [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 160892102) is [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is COC(=O)c1cc2c(s1)CCCC2.Cn1cc(-c2nc3nccc(-c4cccc(N)c4CO)c3[nH]2)cn1.Cn1cc(-c2nc3nccc(-c4cccc(NC(=O)c5cc6c(s5)CCCC6)c4CO)c3[nH]2)cn1.O=C(O)c1cc2c(s1)CCCC2.

What is the InChIKey of [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?

The InChIKey is SOKGQYPHPBJFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S.C17H16N6O.C10H12O2S.C9H10O2S/c1-32-13-16(12-28-32)24-30-23-18(9-10-27-25(23)31-24)17-6-4-7-20(19(17)14-33)29-26(34)22-11-15-5-2-3-8-21(15)35-22;1-23-8-10(7-20-23)16-21-15-12(5-6-19-17(15)22-16)11-3-2-4-14(18)13(11)9-24;1-12-10(11)9-6-7-4-2-3-5-8(7)13-9;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h4,6-7,9-13,33H,2-3,5,8,14H2,1H3,(H,29,34)(H,27,30,31);2-8,24H,9,18H2,1H3,(H,19,21,22);6H,2-5H2,1H3;5H,1-4H2,(H,10,11).

What are the key properties of [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?

[2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 1183.46 g/mol, XLogP of 11.55, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methanol;N-[2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 160892102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).