3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine

C63H61N11O — CID 123296076

IUPAC3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine
SMILESCC1CC=c2c(nc(-c3ccnc(C4CCC4(N)c4ccc(-n5c(-c6ccccc6)nc6ccc(NCc7ccccc7)nc65)cc4)n3)n2-c2ccc(C3(N)CCC3)cc2)=CC=C1c1cccc(N2CCOCC2)c1
InChIInChI=1S/C63H61N11O/c1-42-16-28-56-53(26-25-51(42)45-14-8-15-50(40-45)72-36-38-75-39-37-72)69-60(73(56)48-21-17-46(18-22-48)62(64)32-9-33-62)55-31-35-66-58(68-55)52-30-34-63(52,65)47-19-23-49(24-20-47)74-59(44-12-6-3-7-13-44)70-54-27-29-57(71-61(54)74)67-41-43-10-4-2-5-11-43/h2-8,10-15,17-29,31,35,40,42,52H,9,16,30,32-34,36-39,41,64-65H2,1H3,(H,67,71)
InChIKeyTXVJPWDVIKAQJK-UHFFFAOYSA-N
MW988.26 g/mol
LogP9.93
Rot. Bonds12

About 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine

3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine (PubChem CID 123296076) has the molecular formula C63H61N11O and a molecular weight of 988.26 g/mol. Its IUPAC name is 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine
PubChem CID123296076
Molecular FormulaC63H61N11O
Molecular Weight988.26 g/mol
Exact Mass987.51
IUPAC Name3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine
SMILESCC1CC=c2c(nc(-c3ccnc(C4CCC4(N)c4ccc(-n5c(-c6ccccc6)nc6ccc(NCc7ccccc7)nc65)cc4)n3)n2-c2ccc(C3(N)CCC3)cc2)=CC=C1c1cccc(N2CCOCC2)c1
InChIInChI=1S/C63H61N11O/c1-42-16-28-56-53(26-25-51(42)45-14-8-15-50(40-45)72-36-38-75-39-37-72)69-60(73(56)48-21-17-46(18-22-48)62(64)32-9-33-62)55-31-35-66-58(68-55)52-30-34-63(52,65)47-19-23-49(24-20-47)74-59(44-12-6-3-7-13-44)70-54-27-29-57(71-61(54)74)67-41-43-10-4-2-5-11-43/h2-8,10-15,17-29,31,35,40,42,52H,9,16,30,32-34,36-39,41,64-65H2,1H3,(H,67,71)
InChIKeyTXVJPWDVIKAQJK-UHFFFAOYSA-N
XLogP9.93
TPSA150.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.26
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine?
The IUPAC name of 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine (CID 123296076) is 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine?
The canonical SMILES for 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine is CC1CC=c2c(nc(-c3ccnc(C4CCC4(N)c4ccc(-n5c(-c6ccccc6)nc6ccc(NCc7ccccc7)nc65)cc4)n3)n2-c2ccc(C3(N)CCC3)cc2)=CC=C1c1cccc(N2CCOCC2)c1.
What is the InChIKey of 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine?
The InChIKey is TXVJPWDVIKAQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61N11O/c1-42-16-28-56-53(26-25-51(42)45-14-8-15-50(40-45)72-36-38-75-39-37-72)69-60(73(56)48-21-17-46(18-22-48)62(64)32-9-33-62)55-31-35-66-58(68-55)52-30-34-63(52,65)47-19-23-49(24-20-47)74-59(44-12-6-3-7-13-44)70-54-27-29-57(71-61(54)74)67-41-43-10-4-2-5-11-43/h2-8,10-15,17-29,31,35,40,42,52H,9,16,30,32-34,36-39,41,64-65H2,1H3,(H,67,71).
What are the key properties of 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine?
3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine has a molecular weight of 988.26 g/mol, XLogP of 9.93, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-amino-2-[4-[1-[4-(1-aminocyclobutyl)phenyl]-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-2-yl]pyrimidin-2-yl]cyclobutyl]phenyl]-N-benzyl-2-phenylimidazo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 123296076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).