N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine

C25H36N6O — CID 71540415

IUPACN,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine
SMILESCCCn1c(-c2ccc(OCCCN(C)C)cc2)nc2ccc(N3CCN(C)CC3)nc21
InChIInChI=1S/C25H36N6O/c1-5-13-31-24(20-7-9-21(10-8-20)32-19-6-14-28(2)3)26-22-11-12-23(27-25(22)31)30-17-15-29(4)16-18-30/h7-12H,5-6,13-19H2,1-4H3
InChIKeyKAYWGAARONMMLJ-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.59
Rot. Bonds9

About N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine

N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine (PubChem CID 71540415) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine
PubChem CID71540415
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC NameN,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine
SMILESCCCn1c(-c2ccc(OCCCN(C)C)cc2)nc2ccc(N3CCN(C)CC3)nc21
InChIInChI=1S/C25H36N6O/c1-5-13-31-24(20-7-9-21(10-8-20)32-19-6-14-28(2)3)26-22-11-12-23(27-25(22)31)30-17-15-29(4)16-18-30/h7-12H,5-6,13-19H2,1-4H3
InChIKeyKAYWGAARONMMLJ-UHFFFAOYSA-N
XLogP3.59
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine (CID 71540415) is N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine is CCCn1c(-c2ccc(OCCCN(C)C)cc2)nc2ccc(N3CCN(C)CC3)nc21.
What is the InChIKey of N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine?
The InChIKey is KAYWGAARONMMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-5-13-31-24(20-7-9-21(10-8-20)32-19-6-14-28(2)3)26-22-11-12-23(27-25(22)31)30-17-15-29(4)16-18-30/h7-12H,5-6,13-19H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine has a molecular weight of 436.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-propylimidazo[4,5-b]pyridin-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 71540415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).