4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine

C49H54F2N20 — CID 123836556

About 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine

4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine (PubChem CID 123836556) has the molecular formula C49H54F2N20 and a molecular weight of 961.11 g/mol. Its IUPAC name is 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine.

Molecular Properties

• Compound Name: 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
• PubChem CID: 123836556
• Molecular Formula: C49H54F2N20
• Molecular Weight: 961.11 g/mol
• Exact Mass: 960.48
• IUPAC Name: 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C)nc3)nc(N3CC4CCC3CC4NCNc3cc(F)cc4c3[nH]c3nc(Nc5cnc6c(c5)nnn6C(C)C)nc(N5CC6CCC5CC6N)c34)c12
• InChI: InChI=1S/C49H54F2N20/c1-22(2)71-45-38(67-68-71)13-28(16-56-45)59-48-63-44-40(46(65-48)69-19-24-5-7-30(69)14-34(24)52)33-10-27(51)12-37(42(33)62-44)58-21-57-35-15-31-8-6-25(35)20-70(31)47-39-32-9-26(50)11-36(53-4)41(32)61-43(39)64-49(66-47)60-29-17-54-23(3)55-18-29/h9-13,16-18,22,24-25,30-31,34-35,53,57-58H,5-8,14-15,19-21,52H2,1-4H3,(H2,59,62,63,65)(H2,60,61,64,66)
• InChIKey: IPXQEAOYLSPQTJ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 245.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.11
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine?

The IUPAC name of 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine (CID 123836556) is 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine.

What is the SMILES notation for 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine?

The canonical SMILES for 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine is CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C)nc3)nc(N3CC4CCC3CC4NCNc3cc(F)cc4c3[nH]c3nc(Nc5cnc6c(c5)nnn6C(C)C)nc(N5CC6CCC5CC6N)c34)c12.

What is the InChIKey of 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine?

The InChIKey is IPXQEAOYLSPQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F2N20/c1-22(2)71-45-38(67-68-71)13-28(16-56-45)59-48-63-44-40(46(65-48)69-19-24-5-7-30(69)14-34(24)52)33-10-27(51)12-37(42(33)62-44)58-21-57-35-15-31-8-6-25(35)20-70(31)47-39-32-9-26(50)11-36(53-4)41(32)61-43(39)64-49(66-47)60-29-17-54-23(3)55-18-29/h9-13,16-18,22,24-25,30-31,34-35,53,57-58H,5-8,14-15,19-21,52H2,1-4H3,(H2,59,62,63,65)(H2,60,61,64,66).

What are the key properties of 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine?

4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine has a molecular weight of 961.11 g/mol, XLogP of 7.49, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine is sourced from PubChem (CID 123836556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).