N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C27H32BrN7 — CID 18704977

IUPACN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\C1CCC(N(Cc2ccc(Br)cc2)c2ccccn2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H32BrN7/c28-22-9-7-21(8-10-22)20-35(26-6-2-4-14-31-26)24-12-11-23(19-24)32-27(29)34-17-15-33(16-18-34)25-5-1-3-13-30-25/h1-10,13-14,23-24H,11-12,15-20H2,(H2,29,32)
InChIKeyKRQXYJCIKZSENI-UHFFFAOYSA-N
MW534.51 g/mol
LogP4.30
Rot. Bonds6

About N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 18704977) has the molecular formula C27H32BrN7 and a molecular weight of 534.51 g/mol. Its IUPAC name is N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID18704977
Molecular FormulaC27H32BrN7
Molecular Weight534.51 g/mol
Exact Mass533.19
IUPAC NameN'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\C1CCC(N(Cc2ccc(Br)cc2)c2ccccn2)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H32BrN7/c28-22-9-7-21(8-10-22)20-35(26-6-2-4-14-31-26)24-12-11-23(19-24)32-27(29)34-17-15-33(16-18-34)25-5-1-3-13-30-25/h1-10,13-14,23-24H,11-12,15-20H2,(H2,29,32)
InChIKeyKRQXYJCIKZSENI-UHFFFAOYSA-N
XLogP4.30
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 18704977) is N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is N/C(=N\C1CCC(N(Cc2ccc(Br)cc2)c2ccccn2)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is KRQXYJCIKZSENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN7/c28-22-9-7-21(8-10-22)20-35(26-6-2-4-14-31-26)24-12-11-23(19-24)32-27(29)34-17-15-33(16-18-34)25-5-1-3-13-30-25/h1-10,13-14,23-24H,11-12,15-20H2,(H2,29,32).
What are the key properties of N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 534.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]cyclopentyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 18704977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).