2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C43H57N13O2 — CID 176983271

About 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 176983271) has the molecular formula C43H57N13O2 and a molecular weight of 788.02 g/mol. Its IUPAC name is 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• PubChem CID: 176983271
• Molecular Formula: C43H57N13O2
• Molecular Weight: 788.02 g/mol
• Exact Mass: 787.48
• IUPAC Name: 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• SMILES: C/N=C/C(=C\N)c1ccc(Nc2nn(C3CCn4c(cnc4CN4CCN(c5ncc(C(=O)NC6C(C)(C)CC6(C)C)cn5)CC4)C3)c3c2CN(C(C)=O)CC3)cc1
• InChI: InChI=1S/C43H57N13O2/c1-28(57)54-13-12-36-35(25-54)38(49-32-9-7-29(8-10-32)30(20-44)21-45-6)51-56(36)33-11-14-55-34(19-33)24-46-37(55)26-52-15-17-53(18-16-52)41-47-22-31(23-48-41)39(58)50-40-42(2,3)27-43(40,4)5/h7-10,20-24,33,40H,11-19,25-27,44H2,1-6H3,(H,49,51)(H,50,58)/b30-20+,45-21+
• InChIKey: PKJHWOCVFLHCDW-HUCXZFRBSA-N
• XLogP: 4.58
• TPSA: 167.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.02
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 176983271) is 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is C/N=C/C(=C\N)c1ccc(Nc2nn(C3CCn4c(cnc4CN4CCN(c5ncc(C(=O)NC6C(C)(C)CC6(C)C)cn5)CC4)C3)c3c2CN(C(C)=O)CC3)cc1.

What is the InChIKey of 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The InChIKey is PKJHWOCVFLHCDW-HUCXZFRBSA-N. The full InChI is InChI=1S/C43H57N13O2/c1-28(57)54-13-12-36-35(25-54)38(49-32-9-7-29(8-10-32)30(20-44)21-45-6)51-56(36)33-11-14-55-34(19-33)24-46-37(55)26-52-15-17-53(18-16-52)41-47-22-31(23-48-41)39(58)50-40-42(2,3)27-43(40,4)5/h7-10,20-24,33,40H,11-19,25-27,44H2,1-6H3,(H,49,51)(H,50,58)/b30-20+,45-21+.

What are the key properties of 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 788.02 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-[5-acetyl-3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176983271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).