5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine

C27H33BrN8 — CID 143492181

IUPAC5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
SMILESNc1ncc(Br)c(N2CCN(Cc3cccnc3)CC2)c1/N=C/c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C27H33BrN8/c28-24-18-33-27(29)25(26(24)36-14-12-35(13-15-36)20-23-2-1-7-31-16-23)32-17-21-3-5-22(6-4-21)19-34-10-8-30-9-11-34/h1-7,16-18,30H,8-15,19-20H2,(H2,29,33)/b32-17+
InChIKeyOBRKQWNTTNBHHK-VTNSRFBWSA-N
MW549.52 g/mol
LogP3.30
Rot. Bonds7

About 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine

5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine (PubChem CID 143492181) has the molecular formula C27H33BrN8 and a molecular weight of 549.52 g/mol. Its IUPAC name is 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
PubChem CID143492181
Molecular FormulaC27H33BrN8
Molecular Weight549.52 g/mol
Exact Mass548.20
IUPAC Name5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
SMILESNc1ncc(Br)c(N2CCN(Cc3cccnc3)CC2)c1/N=C/c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C27H33BrN8/c28-24-18-33-27(29)25(26(24)36-14-12-35(13-15-36)20-23-2-1-7-31-16-23)32-17-21-3-5-22(6-4-21)19-34-10-8-30-9-11-34/h1-7,16-18,30H,8-15,19-20H2,(H2,29,33)/b32-17+
InChIKeyOBRKQWNTTNBHHK-VTNSRFBWSA-N
XLogP3.30
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-methyl-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine
CID 56948749
6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine
CID 67127879
2-N,5-N-bis[(4-bromophenyl)methyl]pyridine-2,5-diamine
CID 155511838
4-(2-Phenylethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepine
CID 134809610
N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 18704974
N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 18704977
N-(5-bromo-2-(piperidin-1-yl)pyridin-3-yl)-5,7-difluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-amine
CID 59631584
4-N-[3-(2,4-difluorophenyl)prop-1-en-2-yl]-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine
CID 67149956
6-(6-Amino-3-pyridinyl)-5-fluoro-2-[1-[(4-piperidin-1-yl-3-pyridinyl)amino]prop-1-enyl]pyridin-3-amine
CID 89689356
2-(5-bromo-2-fluorophenyl)-N-pyridin-4-yl-1,4-dihydropteridin-4-amine
CID 121391405
5-bromo-3-N-[(3-fluoro-2-pyridinyl)-phenylmethyl]pyridine-2,3-diamine
CID 135228058
3-[1-[[4-(4-Aminopiperidin-1-yl)-3-pyridinyl]amino]ethenyl]-5-(2-fluorophenyl)pyrazin-2-amine
CID 139333437

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine (CID 143492181) is 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine is Nc1ncc(Br)c(N2CCN(Cc3cccnc3)CC2)c1/N=C/c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine?
The InChIKey is OBRKQWNTTNBHHK-VTNSRFBWSA-N. The full InChI is InChI=1S/C27H33BrN8/c28-24-18-33-27(29)25(26(24)36-14-12-35(13-15-36)20-23-2-1-7-31-16-23)32-17-21-3-5-22(6-4-21)19-34-10-8-30-9-11-34/h1-7,16-18,30H,8-15,19-20H2,(H2,29,33)/b32-17+.
What are the key properties of 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine?
5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine has a molecular weight of 549.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(piperazin-1-ylmethyl)phenyl]methylideneamino]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridin-2-amine is sourced from PubChem (CID 143492181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).