1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine

C64H76N22O4 — CID 135365115

IUPAC1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine
SMILES[H]/N=C1\C=C(N)/C(=N\c2c(OCCCN3CCCC3)nn3ccccc23)N(N2/C(=N/c3c(OCCN4CCCC4)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCN3CCCC3)nn3ccccc23)\C1=N\c1c(OCCCN2CCCC2)nn2ccccc12
InChIInChI=1S/C64H76N22O4/c65-45-43-46(66)58(70-54-50-20-2-6-34-82(50)74-62(54)88-40-18-32-78-25-11-12-26-78)85(57(45)69-53-49-19-1-5-33-81(49)73-61(53)87-39-17-31-77-23-9-10-24-77)86-59(71-55-51-21-3-7-35-83(51)75-63(55)89-41-37-79-27-13-14-28-79)47(67)44-48(68)60(86)72-56-52-22-4-8-36-84(52)76-64(56)90-42-38-80-29-15-16-30-80/h1-8,19-22,33-36,43-44,65,67H,9-18,23-32,37-42,66,68H2/b65-45+,67-47+,69-57+,70-58+,71-59+,72-60+
InChIKeyPEKAAFGABIDJIU-OXJUWELTSA-N
MW1217.46 g/mol
LogP7.45
Rot. Bonds23

About 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine

1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine (PubChem CID 135365115) has the molecular formula C64H76N22O4 and a molecular weight of 1217.46 g/mol. Its IUPAC name is 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine.

Molecular Properties

Compound Name1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine
PubChem CID135365115
Molecular FormulaC64H76N22O4
Molecular Weight1217.46 g/mol
Exact Mass1216.64
IUPAC Name1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine
SMILES[H]/N=C1\C=C(N)/C(=N\c2c(OCCCN3CCCC3)nn3ccccc23)N(N2/C(=N/c3c(OCCN4CCCC4)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCN3CCCC3)nn3ccccc23)\C1=N\c1c(OCCCN2CCCC2)nn2ccccc12
InChIInChI=1S/C64H76N22O4/c65-45-43-46(66)58(70-54-50-20-2-6-34-82(50)74-62(54)88-40-18-32-78-25-11-12-26-78)85(57(45)69-53-49-19-1-5-33-81(49)73-61(53)87-39-17-31-77-23-9-10-24-77)86-59(71-55-51-21-3-7-35-83(51)75-63(55)89-41-37-79-27-13-14-28-79)47(67)44-48(68)60(86)72-56-52-22-4-8-36-84(52)76-64(56)90-42-38-80-29-15-16-30-80/h1-8,19-22,33-36,43-44,65,67H,9-18,23-32,37-42,66,68H2/b65-45+,67-47+,69-57+,70-58+,71-59+,72-60+
InChIKeyPEKAAFGABIDJIU-OXJUWELTSA-N
XLogP7.45
TPSA274.74 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.46
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine?
The IUPAC name of 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine (CID 135365115) is 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine.
What is the SMILES notation for 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine?
The canonical SMILES for 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine is [H]/N=C1\C=C(N)/C(=N\c2c(OCCCN3CCCC3)nn3ccccc23)N(N2/C(=N/c3c(OCCN4CCCC4)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCN3CCCC3)nn3ccccc23)\C1=N\c1c(OCCCN2CCCC2)nn2ccccc12.
What is the InChIKey of 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine?
The InChIKey is PEKAAFGABIDJIU-OXJUWELTSA-N. The full InChI is InChI=1S/C64H76N22O4/c65-45-43-46(66)58(70-54-50-20-2-6-34-82(50)74-62(54)88-40-18-32-78-25-11-12-26-78)85(57(45)69-53-49-19-1-5-33-81(49)73-61(53)87-39-17-31-77-23-9-10-24-77)86-59(71-55-51-21-3-7-35-83(51)75-63(55)89-41-37-79-27-13-14-28-79)47(67)44-48(68)60(86)72-56-52-22-4-8-36-84(52)76-64(56)90-42-38-80-29-15-16-30-80/h1-8,19-22,33-36,43-44,65,67H,9-18,23-32,37-42,66,68H2/b65-45+,67-47+,69-57+,70-58+,71-59+,72-60+.
What are the key properties of 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine?
1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine has a molecular weight of 1217.46 g/mol, XLogP of 7.45, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-imino-2,6-bis[[2-(2-pyrrolidin-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-1-pyridinyl]-5-imino-2,6-bis[[2-(3-pyrrolidin-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]pyridin-3-amine is sourced from PubChem (CID 135365115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).