2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine

C64H64N14O3S — CID 123581637

About 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine

2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine (PubChem CID 123581637) has the molecular formula C64H64N14O3S and a molecular weight of 1109.38 g/mol. Its IUPAC name is 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine
• PubChem CID: 123581637
• Molecular Formula: C64H64N14O3S
• Molecular Weight: 1109.38 g/mol
• Exact Mass: 1108.50
• IUPAC Name: 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine
• SMILES: CC1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6Nc6ncccc6-c6nc7ccc(-c8cccc(N9CCS(=O)(=O)CC9)c8)nc7n6-c6ccc(C7(N)CCC7)cc6)cc5)c4n3)c2)CC(C)O1
• InChI: InChI=1S/C64H64N14O3S/c1-40-38-76(39-41(2)81-40)49-11-4-9-43(37-49)53-22-24-54-61(70-53)77(59(72-54)50-12-5-30-68-57(50)65)47-20-16-45(17-21-47)64(67)29-26-56(64)74-58-51(13-6-31-69-58)60-73-55-25-23-52(42-8-3-10-48(36-42)75-32-34-82(79,80)35-33-75)71-62(55)78(60)46-18-14-44(15-19-46)63(66)27-7-28-63/h3-6,8-25,30-31,36-37,40-41,56H,7,26-29,32-35,38-39,66-67H2,1-2H3,(H2,65,68)(H,69,74)
• InChIKey: ATTKZDJUWKTEHZ-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 227.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.38
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine?

The IUPAC name of 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine (CID 123581637) is 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine.

What is the SMILES notation for 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine?

The canonical SMILES for 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine is CC1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6Nc6ncccc6-c6nc7ccc(-c8cccc(N9CCS(=O)(=O)CC9)c8)nc7n6-c6ccc(C7(N)CCC7)cc6)cc5)c4n3)c2)CC(C)O1.

What is the InChIKey of 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine?

The InChIKey is ATTKZDJUWKTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64N14O3S/c1-40-38-76(39-41(2)81-40)49-11-4-9-43(37-49)53-22-24-54-61(70-53)77(59(72-54)50-12-5-30-68-57(50)65)47-20-16-45(17-21-47)64(67)29-26-56(64)74-58-51(13-6-31-69-58)60-73-55-25-23-52(42-8-3-10-48(36-42)75-32-34-82(79,80)35-33-75)71-62(55)78(60)46-18-14-44(15-19-46)63(66)27-7-28-63/h3-6,8-25,30-31,36-37,40-41,56H,7,26-29,32-35,38-39,66-67H2,1-2H3,(H2,65,68)(H,69,74).

What are the key properties of 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine?

2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine has a molecular weight of 1109.38 g/mol, XLogP of 9.81, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(2,6-dimethylmorpholin-4-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1,2-diamine is sourced from PubChem (CID 123581637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).