2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

C71H73F2N16O3S+ — CID 170087126

About 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 170087126) has the molecular formula C71H73F2N16O3S+ and a molecular weight of 1268.54 g/mol. Its IUPAC name is 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
• PubChem CID: 170087126
• Molecular Formula: C71H73F2N16O3S+
• Molecular Weight: 1268.54 g/mol
• Exact Mass: 1267.57
• IUPAC Name: 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
• SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC5(CC4)CN(C(=O)C[n+]4cccc(-c6nc7ccc(-c8cccc(N9CCC(N%10CCCS%10(=O)=O)CC9)c8F)nc7n6-c6ccc(C7(N)CCC7)cc6)c4N)C5)c3F)nc2n1-c1ccc(C2(N)CCC2)cc1
• InChI: InChI=1S/C71H72F2N16O3S/c72-61-50(8-1-12-58(61)83-37-26-47(27-38-83)87-36-7-41-93(87,91)92)54-23-25-57-68(80-54)89(49-20-16-46(17-21-49)71(77)30-6-31-71)66(82-57)53-11-4-35-85(64(53)75)42-60(90)86-43-69(44-86)32-39-84(40-33-69)59-13-2-9-51(62(59)73)55-22-24-56-67(79-55)88(65(81-56)52-10-3-34-78-63(52)74)48-18-14-45(15-19-48)70(76)28-5-29-70/h1-4,8-25,34-35,47,75H,5-7,26-33,36-44,76-77H2,(H2,74,78,81)/p+1
• InChIKey: LZMMHQOVBXLUKJ-UHFFFAOYSA-O
• XLogP: 9.76
• TPSA: 246.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.54
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?

The IUPAC name of 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone (CID 170087126) is 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone.

What is the SMILES notation for 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?

The canonical SMILES for 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC5(CC4)CN(C(=O)C[n+]4cccc(-c6nc7ccc(-c8cccc(N9CCC(N%10CCCS%10(=O)=O)CC9)c8F)nc7n6-c6ccc(C7(N)CCC7)cc6)c4N)C5)c3F)nc2n1-c1ccc(C2(N)CCC2)cc1.

What is the InChIKey of 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?

The InChIKey is LZMMHQOVBXLUKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H72F2N16O3S/c72-61-50(8-1-12-58(61)83-37-26-47(27-38-83)87-36-7-41-93(87,91)92)54-23-25-57-68(80-54)89(49-20-16-46(17-21-49)71(77)30-6-31-71)66(82-57)53-11-4-35-85(64(53)75)42-60(90)86-43-69(44-86)32-39-84(40-33-69)59-13-2-9-51(62(59)73)55-22-24-56-67(79-55)88(65(81-56)52-10-3-34-78-63(52)74)48-18-14-45(15-19-48)70(76)28-5-29-70/h1-4,8-25,34-35,47,75H,5-7,26-33,36-44,76-77H2,(H2,74,78,81)/p+1.

What are the key properties of 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?

2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 1268.54 g/mol, XLogP of 9.76, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-fluorophenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-1-ium-1-yl]-1-[7-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 170087126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).