7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

C48H49N23O3 — CID 155579904

About 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 155579904) has the molecular formula C48H49N23O3 and a molecular weight of 996.08 g/mol. Its IUPAC name is 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
• PubChem CID: 155579904
• Molecular Formula: C48H49N23O3
• Molecular Weight: 996.08 g/mol
• Exact Mass: 995.44
• IUPAC Name: 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
• SMILES: Cc1c(C(N)=O)n(CCN2CCN(c3ncc(-c4ccc(-c5nc6c7c(C)c(C(=O)O)n(CCN8CCN(c9ncccn9)CC8)c7nc(N)n6n5)nc4)cn3)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12
• InChI: InChI=1S/C48H49N23O3/c1-27-33-40(60-45(50)70-42(33)58-38(62-70)31-6-3-4-9-52-31)68(35(27)37(49)72)22-16-64-14-20-67(21-15-64)48-56-25-30(26-57-48)29-7-8-32(55-24-29)39-59-43-34-28(2)36(44(73)74)69(41(34)61-46(51)71(43)63-39)23-17-65-12-18-66(19-13-65)47-53-10-5-11-54-47/h3-11,24-26H,12-23H2,1-2H3,(H2,49,72)(H2,50,60)(H2,51,61)(H,73,74)
• InChIKey: MPQPYVZFBUSZQT-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 318.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.08
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?

The IUPAC name of 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 155579904) is 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

What is the SMILES notation for 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?

The canonical SMILES for 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is Cc1c(C(N)=O)n(CCN2CCN(c3ncc(-c4ccc(-c5nc6c7c(C)c(C(=O)O)n(CCN8CCN(c9ncccn9)CC8)c7nc(N)n6n5)nc4)cn3)CC2)c2nc(N)n3nc(-c4ccccn4)nc3c12.

What is the InChIKey of 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?

The InChIKey is MPQPYVZFBUSZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N23O3/c1-27-33-40(60-45(50)70-42(33)58-38(62-70)31-6-3-4-9-52-31)68(35(27)37(49)72)22-16-64-14-20-67(21-15-64)48-56-25-30(26-57-48)29-7-8-32(55-24-29)39-59-43-34-28(2)36(44(73)74)69(41(34)61-46(51)71(43)63-39)23-17-65-12-18-66(19-13-65)47-53-10-5-11-54-47/h3-11,24-26H,12-23H2,1-2H3,(H2,49,72)(H2,50,60)(H2,51,61)(H,73,74).

What are the key properties of 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?

7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid has a molecular weight of 996.08 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-[5-[2-[4-[2-(7-amino-11-carbamoyl-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-2-pyridinyl]-12-methyl-10-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 155579904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).