N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide

C63H60N14O2 — CID 123773239

About N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide

N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide (PubChem CID 123773239) has the molecular formula C63H60N14O2 and a molecular weight of 1045.27 g/mol. Its IUPAC name is N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide
• PubChem CID: 123773239
• Molecular Formula: C63H60N14O2
• Molecular Weight: 1045.27 g/mol
• Exact Mass: 1044.50
• IUPAC Name: N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide
• SMILES: CC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4NC4CCC4(N)c4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7cccc(NC(=O)C8CC8)c7)nc65)cc4)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
• InChI: InChI=1S/C63H60N14O2/c1-61(2,3)60(79)70-43-12-5-10-39(36-43)49-26-28-51-58(72-49)77(44-21-17-40(18-22-44)62(65)30-8-31-62)56(74-51)47-14-7-34-68-54(47)75-52-29-32-63(52,66)41-19-23-45(24-20-41)76-55(46-13-6-33-67-53(46)64)73-50-27-25-48(71-57(50)76)38-9-4-11-42(35-38)69-59(78)37-15-16-37/h4-7,9-14,17-28,33-37,52H,8,15-16,29-32,65-66H2,1-3H3,(H2,64,67)(H,68,75)(H,69,78)(H,70,79)
• InChIKey: HPZQAQVHVQZGEZ-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 235.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.27
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide (CID 123773239) is N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide is CC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4NC4CCC4(N)c4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7cccc(NC(=O)C8CC8)c7)nc65)cc4)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.

What is the InChIKey of N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide?

The InChIKey is HPZQAQVHVQZGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N14O2/c1-61(2,3)60(79)70-43-12-5-10-39(36-43)49-26-28-51-58(72-49)77(44-21-17-40(18-22-44)62(65)30-8-31-62)56(74-51)47-14-7-34-68-54(47)75-52-29-32-63(52,66)41-19-23-45(24-20-41)76-55(46-13-6-33-67-53(46)64)73-50-27-25-48(71-57(50)76)38-9-4-11-42(35-38)69-59(78)37-15-16-37/h4-7,9-14,17-28,33-37,52H,8,15-16,29-32,65-66H2,1-3H3,(H2,64,67)(H,68,75)(H,69,78)(H,70,79).

What are the key properties of N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide?

N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 1045.27 g/mol, XLogP of 11.29, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[1-amino-2-[[3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(2,2-dimethylpropanoylamino)phenyl]imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]amino]cyclobutyl]phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 123773239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).