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

C33H41N11O2 — CID 121421063

IUPAC3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCCC3)nn3ccccc23)N=C1Nc1c(OCCCN2CCCC2)nn2ccccc12
InChIInChI=1S/C33H41N11O2/c34-24-23-25(35)31(37-29-27-12-2-4-20-44(27)40-33(29)46-22-10-18-42-15-7-8-16-42)38-30(24)36-28-26-11-1-3-19-43(26)39-32(28)45-21-9-17-41-13-5-6-14-41/h1-4,11-12,19-20,23,34H,5-10,13-18,21-22,35H2,(H,36,37,38)/b34-24+
InChIKeyVQFGNCVYBGDUOA-JGRMKTMXSA-N
MW623.77 g/mol
LogP4.13
Rot. Bonds12

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

3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine (PubChem CID 121421063) has the molecular formula C33H41N11O2 and a molecular weight of 623.77 g/mol. Its IUPAC name is 3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine.

Molecular Properties

Compound Name3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
PubChem CID121421063
Molecular FormulaC33H41N11O2
Molecular Weight623.77 g/mol
Exact Mass623.34
IUPAC Name3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCCC3)nn3ccccc23)N=C1Nc1c(OCCCN2CCCC2)nn2ccccc12
InChIInChI=1S/C33H41N11O2/c34-24-23-25(35)31(37-29-27-12-2-4-20-44(27)40-33(29)46-22-10-18-42-15-7-8-16-42)38-30(24)36-28-26-11-1-3-19-43(26)39-32(28)45-21-9-17-41-13-5-6-14-41/h1-4,11-12,19-20,23,34H,5-10,13-18,21-22,35H2,(H,36,37,38)/b34-24+
InChIKeyVQFGNCVYBGDUOA-JGRMKTMXSA-N
XLogP4.13
TPSA146.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The IUPAC name of 3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine (CID 121421063) is 3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine.
What is the SMILES notation for 3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The canonical SMILES for 3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCCC3)nn3ccccc23)N=C1Nc1c(OCCCN2CCCC2)nn2ccccc12.
What is the InChIKey of 3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
The InChIKey is VQFGNCVYBGDUOA-JGRMKTMXSA-N. The full InChI is InChI=1S/C33H41N11O2/c34-24-23-25(35)31(37-29-27-12-2-4-20-44(27)40-33(29)46-22-10-18-42-15-7-8-16-42)38-30(24)36-28-26-11-1-3-19-43(26)39-32(28)45-21-9-17-41-13-5-6-14-41/h1-4,11-12,19-20,23,34H,5-10,13-18,21-22,35H2,(H,36,37,38)/b34-24+.
What are the key properties of 3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?
3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine has a molecular weight of 623.77 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-N-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine is sourced from PubChem (CID 121421063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).