3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine

C33H41N11O4 — CID 121421009

IUPAC3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCOCC3)nn3ccccc23)N=C1Nc1c(OCCCN2CCOCC2)nn2ccccc12
InChIInChI=1S/C33H41N11O4/c34-24-23-25(35)31(37-29-27-8-2-4-12-44(27)40-33(29)48-18-6-10-42-15-21-46-22-16-42)38-30(24)36-28-26-7-1-3-11-43(26)39-32(28)47-17-5-9-41-13-19-45-20-14-41/h1-4,7-8,11-12,23,34H,5-6,9-10,13-22,35H2,(H,36,37,38)/b34-24+
InChIKeyJVRVGNMPIISLSB-JGRMKTMXSA-N
MW655.76 g/mol
LogP2.60
Rot. Bonds12

About 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine

3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine (PubChem CID 121421009) has the molecular formula C33H41N11O4 and a molecular weight of 655.76 g/mol. Its IUPAC name is 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine.

Molecular Properties

Compound Name3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
PubChem CID121421009
Molecular FormulaC33H41N11O4
Molecular Weight655.76 g/mol
Exact Mass655.33
IUPAC Name3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCOCC3)nn3ccccc23)N=C1Nc1c(OCCCN2CCOCC2)nn2ccccc12
InChIInChI=1S/C33H41N11O4/c34-24-23-25(35)31(37-29-27-8-2-4-12-44(27)40-33(29)48-18-6-10-42-15-21-46-22-16-42)38-30(24)36-28-26-7-1-3-11-43(26)39-32(28)47-17-5-9-41-13-19-45-20-14-41/h1-4,7-8,11-12,23,34H,5-6,9-10,13-22,35H2,(H,36,37,38)/b34-24+
InChIKeyJVRVGNMPIISLSB-JGRMKTMXSA-N
XLogP2.60
TPSA164.62 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 52.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The IUPAC name of 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine (CID 121421009) is 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine.
What is the SMILES notation for 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The canonical SMILES for 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCOCC3)nn3ccccc23)N=C1Nc1c(OCCCN2CCOCC2)nn2ccccc12.
What is the InChIKey of 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The InChIKey is JVRVGNMPIISLSB-JGRMKTMXSA-N. The full InChI is InChI=1S/C33H41N11O4/c34-24-23-25(35)31(37-29-27-8-2-4-12-44(27)40-33(29)48-18-6-10-42-15-21-46-22-16-42)38-30(24)36-28-26-7-1-3-11-43(26)39-32(28)47-17-5-9-41-13-19-45-20-14-41/h1-4,7-8,11-12,23,34H,5-6,9-10,13-22,35H2,(H,36,37,38)/b34-24+.
What are the key properties of 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine has a molecular weight of 655.76 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine is sourced from PubChem (CID 121421009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).