2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine

C78H66ClN21 — CID 123622238

About 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine

2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine (PubChem CID 123622238) has the molecular formula C78H66ClN21 and a molecular weight of 1332.99 g/mol. Its IUPAC name is 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine
• PubChem CID: 123622238
• Molecular Formula: C78H66ClN21
• Molecular Weight: 1332.99 g/mol
• Exact Mass: 1331.55
• IUPAC Name: 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine
• SMILES: Cn1cc(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3Nc3nccnc3-c3nc4ccc(-c5ccccc5)nc4n3-c3ccc(C4(N)CCC4)cc3)cc2)c(NC2CCC2(N)c2ccc(-n3c(-c4c(N)ncnc4Cl)nc4ccc(-c5ccccc5)nc43)cc2)n1
• InChI: InChI=1S/C78H66ClN21/c1-97-44-55(68(96-97)94-62-36-40-77(62,82)50-22-28-53(29-23-50)99-72-60(34-31-57(89-72)47-14-7-3-8-15-47)92-74(99)64-66(79)86-45-87-67(64)80)70-91-59-33-30-56(46-12-5-2-6-13-46)88-71(59)98(70)52-26-20-51(21-27-52)78(83)41-37-63(78)95-69-65(84-42-43-85-69)75-93-61-35-32-58(48-16-9-4-10-17-48)90-73(61)100(75)54-24-18-49(19-25-54)76(81)38-11-39-76/h2-10,12-35,42-45,62-63H,11,36-41,81-83H2,1H3,(H,85,95)(H,94,96)(H2,80,86,87)
• InChIKey: JHQJSSJIQWFBBL-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 289.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1332.99
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine?

The IUPAC name of 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine (CID 123622238) is 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine.

What is the SMILES notation for 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine?

The canonical SMILES for 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine is Cn1cc(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3Nc3nccnc3-c3nc4ccc(-c5ccccc5)nc4n3-c3ccc(C4(N)CCC4)cc3)cc2)c(NC2CCC2(N)c2ccc(-n3c(-c4c(N)ncnc4Cl)nc4ccc(-c5ccccc5)nc43)cc2)n1.

What is the InChIKey of 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine?

The InChIKey is JHQJSSJIQWFBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66ClN21/c1-97-44-55(68(96-97)94-62-36-40-77(62,82)50-22-28-53(29-23-50)99-72-60(34-31-57(89-72)47-14-7-3-8-15-47)92-74(99)64-66(79)86-45-87-67(64)80)70-91-59-33-30-56(46-12-5-2-6-13-46)88-71(59)98(70)52-26-20-51(21-27-52)78(83)41-37-63(78)95-69-65(84-42-43-85-69)75-93-61-35-32-58(48-16-9-4-10-17-48)90-73(61)100(75)54-24-18-49(19-25-54)76(81)38-11-39-76/h2-10,12-35,42-45,62-63H,11,36-41,81-83H2,1H3,(H,85,95)(H,94,96)(H2,80,86,87).

What are the key properties of 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine?

2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine has a molecular weight of 1332.99 g/mol, XLogP of 13.63, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]amino]cyclobutyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]-1-methylpyrazol-3-yl]-1-[4-[2-(4-amino-6-chloropyrimidin-5-yl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine is sourced from PubChem (CID 123622238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).