2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine

C39H55N13O2 — CID 121421046

IUPAC2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCN(C)CC3)nn3c(C)c(C)ccc23)N=C1Nc1c(OCCCN2CCN(C)CC2)nn2c(C)c(C)ccc12
InChIInChI=1S/C39H55N13O2/c1-26-9-11-32-34(38(45-51(32)28(26)3)53-23-7-13-49-19-15-47(5)16-20-49)42-36-30(40)25-31(41)37(44-36)43-35-33-12-10-27(2)29(4)52(33)46-39(35)54-24-8-14-50-21-17-48(6)18-22-50/h9-12,25,40H,7-8,13-24,41H2,1-6H3,(H,42,43,44)/b40-30+
InChIKeyWZRRHXXTKLUYJN-QSWGGJQDSA-N
MW737.96 g/mol
LogP3.66
Rot. Bonds12

About 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine

2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine (PubChem CID 121421046) has the molecular formula C39H55N13O2 and a molecular weight of 737.96 g/mol. Its IUPAC name is 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine
PubChem CID121421046
Molecular FormulaC39H55N13O2
Molecular Weight737.96 g/mol
Exact Mass737.46
IUPAC Name2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCN(C)CC3)nn3c(C)c(C)ccc23)N=C1Nc1c(OCCCN2CCN(C)CC2)nn2c(C)c(C)ccc12
InChIInChI=1S/C39H55N13O2/c1-26-9-11-32-34(38(45-51(32)28(26)3)53-23-7-13-49-19-15-47(5)16-20-49)42-36-30(40)25-31(41)37(44-36)43-35-33-12-10-27(2)29(4)52(33)46-39(35)54-24-8-14-50-21-17-48(6)18-22-50/h9-12,25,40H,7-8,13-24,41H2,1-6H3,(H,42,43,44)/b40-30+
InChIKeyWZRRHXXTKLUYJN-QSWGGJQDSA-N
XLogP3.66
TPSA152.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.96
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine?
The IUPAC name of 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine (CID 121421046) is 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine.
What is the SMILES notation for 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine?
The canonical SMILES for 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCN(C)CC3)nn3c(C)c(C)ccc23)N=C1Nc1c(OCCCN2CCN(C)CC2)nn2c(C)c(C)ccc12.
What is the InChIKey of 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine?
The InChIKey is WZRRHXXTKLUYJN-QSWGGJQDSA-N. The full InChI is InChI=1S/C39H55N13O2/c1-26-9-11-32-34(38(45-51(32)28(26)3)53-23-7-13-49-19-15-47(5)16-20-49)42-36-30(40)25-31(41)37(44-36)43-35-33-12-10-27(2)29(4)52(33)46-39(35)54-24-8-14-50-21-17-48(6)18-22-50/h9-12,25,40H,7-8,13-24,41H2,1-6H3,(H,42,43,44)/b40-30+.
What are the key properties of 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine?
2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine has a molecular weight of 737.96 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine is sourced from PubChem (CID 121421046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).