2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine

C33H29BrFN11 — CID 121249997

IUPAC2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine
SMILESCC(C)(N)N(Cc1ccc(-c2nc3nccc(-c4ccc(CN)c(F)c4)c3[nH]2)nc1)c1ccc(-c2nc3nccc(Br)c3[nH]2)nc1
InChIInChI=1S/C33H29BrFN11/c1-33(2,37)46(21-6-8-26(41-16-21)30-43-28-23(34)10-12-39-32(28)45-30)17-18-3-7-25(40-15-18)29-42-27-22(9-11-38-31(27)44-29)19-4-5-20(14-36)24(35)13-19/h3-13,15-16H,14,17,36-37H2,1-2H3,(H,38,42,44)(H,39,43,45)
InChIKeyIKMBEQYZNNVWAG-UHFFFAOYSA-N
MW678.57 g/mol
LogP6.08
Rot. Bonds8

About 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine

2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine (PubChem CID 121249997) has the molecular formula C33H29BrFN11 and a molecular weight of 678.57 g/mol. Its IUPAC name is 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine.

Molecular Properties

Compound Name2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine
PubChem CID121249997
Molecular FormulaC33H29BrFN11
Molecular Weight678.57 g/mol
Exact Mass677.18
IUPAC Name2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine
SMILESCC(C)(N)N(Cc1ccc(-c2nc3nccc(-c4ccc(CN)c(F)c4)c3[nH]2)nc1)c1ccc(-c2nc3nccc(Br)c3[nH]2)nc1
InChIInChI=1S/C33H29BrFN11/c1-33(2,37)46(21-6-8-26(41-16-21)30-43-28-23(34)10-12-39-32(28)45-30)17-18-3-7-25(40-15-18)29-42-27-22(9-11-38-31(27)44-29)19-4-5-20(14-36)24(35)13-19/h3-13,15-16H,14,17,36-37H2,1-2H3,(H,38,42,44)(H,39,43,45)
InChIKeyIKMBEQYZNNVWAG-UHFFFAOYSA-N
XLogP6.08
TPSA164.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.57
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine?
The IUPAC name of 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine (CID 121249997) is 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine.
What is the SMILES notation for 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine?
The canonical SMILES for 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine is CC(C)(N)N(Cc1ccc(-c2nc3nccc(-c4ccc(CN)c(F)c4)c3[nH]2)nc1)c1ccc(-c2nc3nccc(Br)c3[nH]2)nc1.
What is the InChIKey of 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine?
The InChIKey is IKMBEQYZNNVWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrFN11/c1-33(2,37)46(21-6-8-26(41-16-21)30-43-28-23(34)10-12-39-32(28)45-30)17-18-3-7-25(40-15-18)29-42-27-22(9-11-38-31(27)44-29)19-4-5-20(14-36)24(35)13-19/h3-13,15-16H,14,17,36-37H2,1-2H3,(H,38,42,44)(H,39,43,45).
What are the key properties of 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine?
2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine has a molecular weight of 678.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-[[6-[7-[4-(aminomethyl)-3-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-N'-[6-(7-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-pyridinyl]propane-2,2-diamine is sourced from PubChem (CID 121249997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).