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

C60H56N26O4 — CID 135365009

IUPAC1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine
SMILES[H]/N=C1\C=C(N)/C(=N\c2c(OCCCn3ccnc3)nn3ccccc23)N(N2/C(=N/c3c(OCCn4ccnc4)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCn3ccnc3)nn3ccccc23)\C1=N\c1c(OCCCn2ccnc2)nn2ccccc12
InChIInChI=1S/C60H56N26O4/c61-41-35-42(62)54(70-50-46-12-2-6-22-82(46)74-58(50)88-32-10-20-78-26-16-66-38-78)85(53(41)69-49-45-11-1-5-21-81(45)73-57(49)87-31-9-19-77-25-15-65-37-77)86-55(71-51-47-13-3-7-23-83(47)75-59(51)89-33-29-79-27-17-67-39-79)43(63)36-44(64)56(86)72-52-48-14-4-8-24-84(48)76-60(52)90-34-30-80-28-18-68-40-80/h1-8,11-18,21-28,35-40,61,63H,9-10,19-20,29-34,62,64H2/b61-41+,63-43+,69-53+,70-54+,71-55+,72-56+
InChIKeyQZXKTIGGWHKERE-FMABGTORSA-N
MW1205.29 g/mol
LogP6.65
Rot. Bonds23

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

1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine (PubChem CID 135365009) has the molecular formula C60H56N26O4 and a molecular weight of 1205.29 g/mol. Its IUPAC name is 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine.

Molecular Properties

Compound Name1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine
PubChem CID135365009
Molecular FormulaC60H56N26O4
Molecular Weight1205.29 g/mol
Exact Mass1204.50
IUPAC Name1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine
SMILES[H]/N=C1\C=C(N)/C(=N\c2c(OCCCn3ccnc3)nn3ccccc23)N(N2/C(=N/c3c(OCCn4ccnc4)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCn3ccnc3)nn3ccccc23)\C1=N\c1c(OCCCn2ccnc2)nn2ccccc12
InChIInChI=1S/C60H56N26O4/c61-41-35-42(62)54(70-50-46-12-2-6-22-82(46)74-58(50)88-32-10-20-78-26-16-66-38-78)85(53(41)69-49-45-11-1-5-21-81(45)73-57(49)87-31-9-19-77-25-15-65-37-77)86-55(71-51-47-13-3-7-23-83(47)75-59(51)89-33-29-79-27-17-67-39-79)43(63)36-44(64)56(86)72-52-48-14-4-8-24-84(48)76-60(52)90-34-30-80-28-18-68-40-80/h1-8,11-18,21-28,35-40,61,63H,9-10,19-20,29-34,62,64H2/b61-41+,63-43+,69-53+,70-54+,71-55+,72-56+
InChIKeyQZXKTIGGWHKERE-FMABGTORSA-N
XLogP6.65
TPSA333.06 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.29
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine?
The IUPAC name of 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine (CID 135365009) is 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine.
What is the SMILES notation for 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine?
The canonical SMILES for 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine is [H]/N=C1\C=C(N)/C(=N\c2c(OCCCn3ccnc3)nn3ccccc23)N(N2/C(=N/c3c(OCCn4ccnc4)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCn3ccnc3)nn3ccccc23)\C1=N\c1c(OCCCn2ccnc2)nn2ccccc12.
What is the InChIKey of 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine?
The InChIKey is QZXKTIGGWHKERE-FMABGTORSA-N. The full InChI is InChI=1S/C60H56N26O4/c61-41-35-42(62)54(70-50-46-12-2-6-22-82(46)74-58(50)88-32-10-20-78-26-16-66-38-78)85(53(41)69-49-45-11-1-5-21-81(45)73-57(49)87-31-9-19-77-25-15-65-37-77)86-55(71-51-47-13-3-7-23-83(47)75-59(51)89-33-29-79-27-17-67-39-79)43(63)36-44(64)56(86)72-52-48-14-4-8-24-84(48)76-60(52)90-34-30-80-28-18-68-40-80/h1-8,11-18,21-28,35-40,61,63H,9-10,19-20,29-34,62,64H2/b61-41+,63-43+,69-53+,70-54+,71-55+,72-56+.
What are the key properties of 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine?
1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine has a molecular weight of 1205.29 g/mol, XLogP of 6.65, 23 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[2-(3-imidazol-1-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine is sourced from PubChem (CID 135365009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).