1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone

C70H70F2N16O2 — CID 170087107

About 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone

1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone (PubChem CID 170087107) has the molecular formula C70H70F2N16O2 and a molecular weight of 1205.44 g/mol. Its IUPAC name is 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone
• PubChem CID: 170087107
• Molecular Formula: C70H70F2N16O2
• Molecular Weight: 1205.44 g/mol
• Exact Mass: 1204.58
• IUPAC Name: 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone
• SMILES: CC(=O)N1CC2(CCN(c3cccc(-c4ccc5nc(-c6ccc(OC(C)N7CCC8(CN(c9cccc(-c%10ccc%11nc(-c%12cccnc%12N)n(-c%12ccc(C%13(N)CCC%13)cc%12)c%11n%10)c9F)C8)C7)nc6N)n(-c6ccc(C7(N)CCC7)cc6)c5n4)c3F)C2)C1
• InChI: InChI=1S/C70H70F2N16O2/c1-42(89)85-38-68(39-85)32-35-84(37-68)56-11-3-8-48(59(56)71)52-22-25-55-66(78-52)88(47-19-15-45(16-20-47)70(76)29-7-30-70)64(81-55)51-21-26-58(82-62(51)74)90-43(2)83-34-31-67(36-83)40-86(41-67)57-12-4-9-49(60(57)72)53-23-24-54-65(79-53)87(63(80-54)50-10-5-33-77-61(50)73)46-17-13-44(14-18-46)69(75)27-6-28-69/h3-5,8-26,33,43H,6-7,27-32,34-41,75-76H2,1-2H3,(H2,73,77)(H2,74,82)
• InChIKey: WCXMUAFICQTIIV-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 230.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.44
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone?

The IUPAC name of 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone (CID 170087107) is 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone.

What is the SMILES notation for 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone?

The canonical SMILES for 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone is CC(=O)N1CC2(CCN(c3cccc(-c4ccc5nc(-c6ccc(OC(C)N7CCC8(CN(c9cccc(-c%10ccc%11nc(-c%12cccnc%12N)n(-c%12ccc(C%13(N)CCC%13)cc%12)c%11n%10)c9F)C8)C7)nc6N)n(-c6ccc(C7(N)CCC7)cc6)c5n4)c3F)C2)C1.

What is the InChIKey of 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone?

The InChIKey is WCXMUAFICQTIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H70F2N16O2/c1-42(89)85-38-68(39-85)32-35-84(37-68)56-11-3-8-48(59(56)71)52-22-25-55-66(78-52)88(47-19-15-45(16-20-47)70(76)29-7-30-70)64(81-55)51-21-26-58(82-62(51)74)90-43(2)83-34-31-67(36-83)40-86(41-67)57-12-4-9-49(60(57)72)53-23-24-54-65(79-53)87(63(80-54)50-10-5-33-77-61(50)73)46-17-13-44(14-18-46)69(75)27-6-28-69/h3-5,8-26,33,43H,6-7,27-32,34-41,75-76H2,1-2H3,(H2,73,77)(H2,74,82).

What are the key properties of 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone?

1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 1205.44 g/mol, XLogP of 10.73, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-[2-[2-amino-6-[1-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]ethoxy]-3-pyridinyl]-3-[4-(1-aminocyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]-2-fluorophenyl]-2,7-diazaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 170087107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).