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

C31H39N9O6 — CID 121418969

IUPAC2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCCOCCOCC)nn3ccccc23)N=C1Nc1c(OCCOCCOCC)nn2ccccc12
InChIInChI=1S/C31H39N9O6/c1-3-41-13-15-43-17-19-45-30-26(24-9-5-7-11-39(24)37-30)34-28-22(32)21-23(33)29(36-28)35-27-25-10-6-8-12-40(25)38-31(27)46-20-18-44-16-14-42-4-2/h5-12,21,32H,3-4,13-20,33H2,1-2H3,(H,34,35,36)/b32-22+
InChIKeyYANNQQPRVKXSEL-WEMUVCOSSA-N
MW633.71 g/mol
LogP3.26
Rot. Bonds18

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

2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine (PubChem CID 121418969) has the molecular formula C31H39N9O6 and a molecular weight of 633.71 g/mol. Its IUPAC name is 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine
PubChem CID121418969
Molecular FormulaC31H39N9O6
Molecular Weight633.71 g/mol
Exact Mass633.30
IUPAC Name2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(OCCOCCOCC)nn3ccccc23)N=C1Nc1c(OCCOCCOCC)nn2ccccc12
InChIInChI=1S/C31H39N9O6/c1-3-41-13-15-43-17-19-45-30-26(24-9-5-7-11-39(24)37-30)34-28-22(32)21-23(33)29(36-28)35-27-25-10-6-8-12-40(25)38-31(27)46-20-18-44-16-14-42-4-2/h5-12,21,32H,3-4,13-20,33H2,1-2H3,(H,34,35,36)/b32-22+
InChIKeyYANNQQPRVKXSEL-WEMUVCOSSA-N
XLogP3.26
TPSA176.60 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 53.26
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 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine?
The IUPAC name of 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine (CID 121418969) is 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine.
What is the SMILES notation for 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine?
The canonical SMILES for 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(OCCOCCOCC)nn3ccccc23)N=C1Nc1c(OCCOCCOCC)nn2ccccc12.
What is the InChIKey of 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine?
The InChIKey is YANNQQPRVKXSEL-WEMUVCOSSA-N. The full InChI is InChI=1S/C31H39N9O6/c1-3-41-13-15-43-17-19-45-30-26(24-9-5-7-11-39(24)37-30)34-28-22(32)21-23(33)29(36-28)35-27-25-10-6-8-12-40(25)38-31(27)46-20-18-44-16-14-42-4-2/h5-12,21,32H,3-4,13-20,33H2,1-2H3,(H,34,35,36)/b32-22+.
What are the key properties of 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine?
2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine has a molecular weight of 633.71 g/mol, XLogP of 3.26, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-6-[2-[2-(2-ethoxyethoxy)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]imino-3-iminopyridine-2,5-diamine is sourced from PubChem (CID 121418969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).