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

C48H45Cl2FN22O3 — CID 155579860

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

7-amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 155579860) has the molecular formula C48H45Cl2FN22O3 and a molecular weight of 1067.94 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-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-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
• PubChem CID: 155579860
• Molecular Formula: C48H45Cl2FN22O3
• Molecular Weight: 1067.94 g/mol
• Exact Mass: 1066.34
• IUPAC Name: 7-amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
• SMILES: Cc1cc(N2CCN(CCn3c(C(N)=O)c(Cl)c4c3nc(N)n3nc(-c5ccc(-c6cnc(N7CCN(CCn8c(C(=O)O)c(Cl)c9c8nc(N)n8nc(-c%10ccccn%10)nc98)CC7)nc6)cn5)nc43)CC2)c(F)cn1
• InChI: InChI=1S/C48H45Cl2FN22O3/c1-25-20-31(28(51)24-56-25)68-14-8-66(9-15-68)12-18-70-36(38(52)74)34(49)32-41(70)62-46(53)72-43(32)61-40(65-72)30-6-5-26(21-57-30)27-22-58-48(59-23-27)69-16-10-67(11-17-69)13-19-71-37(45(75)76)35(50)33-42(71)63-47(54)73-44(33)60-39(64-73)29-4-2-3-7-55-29/h2-7,20-24H,8-19H2,1H3,(H2,52,74)(H2,53,62)(H2,54,63)(H,75,76)
• InChIKey: TWMCVDMCQSBLFR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 305.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.94
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-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-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 155579860) is 7-amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-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-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-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-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is Cc1cc(N2CCN(CCn3c(C(N)=O)c(Cl)c4c3nc(N)n3nc(-c5ccc(-c6cnc(N7CCN(CCn8c(C(=O)O)c(Cl)c9c8nc(N)n8nc(-c%10ccccn%10)nc98)CC7)nc6)cn5)nc43)CC2)c(F)cn1.

What is the InChIKey of 7-amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-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 TWMCVDMCQSBLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45Cl2FN22O3/c1-25-20-31(28(51)24-56-25)68-14-8-66(9-15-68)12-18-70-36(38(52)74)34(49)32-41(70)62-46(53)72-43(32)61-40(65-72)30-6-5-26(21-57-30)27-22-58-48(59-23-27)69-16-10-67(11-17-69)13-19-71-37(45(75)76)35(50)33-42(71)63-47(54)73-44(33)60-39(64-73)29-4-2-3-7-55-29/h2-7,20-24H,8-19H2,1H3,(H2,52,74)(H2,53,62)(H2,54,63)(H,75,76).

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

7-amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-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 1067.94 g/mol, XLogP of 3.81, 13 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-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 155579860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).