6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine

C27H34BrN9 — CID 134176971

IUPAC6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine
SMILESCN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(Cc6nccn6C)CC5)cc4)[nH]c23)CC1
InChIInChI=1S/C27H34BrN9/c1-34-10-7-20(8-11-34)31-24-22(28)17-30-27-25(24)32-26(33-27)19-3-5-21(6-4-19)37-15-13-36(14-16-37)18-23-29-9-12-35(23)2/h3-6,9,12,17,20H,7-8,10-11,13-16,18H2,1-2H3,(H2,30,31,32,33)
InChIKeyADLPGPNMGXTSTF-UHFFFAOYSA-N
MW564.54 g/mol
LogP3.95
Rot. Bonds6

About 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine

6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134176971) has the molecular formula C27H34BrN9 and a molecular weight of 564.54 g/mol. Its IUPAC name is 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine
PubChem CID134176971
Molecular FormulaC27H34BrN9
Molecular Weight564.54 g/mol
Exact Mass563.21
IUPAC Name6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine
SMILESCN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(Cc6nccn6C)CC5)cc4)[nH]c23)CC1
InChIInChI=1S/C27H34BrN9/c1-34-10-7-20(8-11-34)31-24-22(28)17-30-27-25(24)32-26(33-27)19-3-5-21(6-4-19)37-15-13-36(14-16-37)18-23-29-9-12-35(23)2/h3-6,9,12,17,20H,7-8,10-11,13-16,18H2,1-2H3,(H2,30,31,32,33)
InChIKeyADLPGPNMGXTSTF-UHFFFAOYSA-N
XLogP3.95
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine (CID 134176971) is 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine is CN1CCC(Nc2c(Br)cnc3nc(-c4ccc(N5CCN(Cc6nccn6C)CC5)cc4)[nH]c23)CC1.
What is the InChIKey of 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?
The InChIKey is ADLPGPNMGXTSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN9/c1-34-10-7-20(8-11-34)31-24-22(28)17-30-27-25(24)32-26(33-27)19-3-5-21(6-4-19)37-15-13-36(14-16-37)18-23-29-9-12-35(23)2/h3-6,9,12,17,20H,7-8,10-11,13-16,18H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?
6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 564.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134176971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).