3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

C51H38N14OS2 — CID 145034851

About 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 145034851) has the molecular formula C51H38N14OS2 and a molecular weight of 927.10 g/mol. Its IUPAC name is 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 145034851
• Molecular Formula: C51H38N14OS2
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.28
• IUPAC Name: 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1ccncc1-c1cc2c(-c3nc4c([nH]3)C3CC3=CC=C4c3sccc3-c3nc(-c4cncc(NC(=O)CC(C)C)c4)cc4c(-c5nc6c(-c7cccs7)ccnc6[nH]5)n[nH]c34)n[nH]c2cn1
• InChI: InChI=1S/C51H38N14OS2/c1-24(2)15-40(66)56-28-16-27(20-53-21-28)36-19-34-44(63-65-47(34)51-60-45-29(39-5-4-13-67-39)9-12-54-49(45)61-51)42(57-36)31-10-14-68-48(31)30-7-6-26-17-32(26)43-41(30)58-50(59-43)46-33-18-37(55-23-38(33)62-64-46)35-22-52-11-8-25(35)3/h4-14,16,18-24,32H,15,17H2,1-3H3,(H,56,66)(H,58,59)(H,62,64)(H,63,65)(H,54,60,61)
• InChIKey: UYENSNLYABZMNU-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 208.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.10
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 145034851) is 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is Cc1ccncc1-c1cc2c(-c3nc4c([nH]3)C3CC3=CC=C4c3sccc3-c3nc(-c4cncc(NC(=O)CC(C)C)c4)cc4c(-c5nc6c(-c7cccs7)ccnc6[nH]5)n[nH]c34)n[nH]c2cn1.

What is the InChIKey of 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is UYENSNLYABZMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N14OS2/c1-24(2)15-40(66)56-28-16-27(20-53-21-28)36-19-34-44(63-65-47(34)51-60-45-29(39-5-4-13-67-39)9-12-54-49(45)61-51)42(57-36)31-10-14-68-48(31)30-7-6-26-17-32(26)43-41(30)58-50(59-43)46-33-18-37(55-23-38(33)62-64-46)35-22-52-11-8-25(35)3/h4-14,16,18-24,32H,15,17H2,1-3H3,(H,56,66)(H,58,59)(H,62,64)(H,63,65)(H,54,60,61).

What are the key properties of 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 927.10 g/mol, XLogP of 11.29, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[7-[2-[10-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-9,11-diazatricyclo[6.3.0.02,4]undeca-1(8),4,6,9-tetraen-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 145034851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).