1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine

C72H88N26O4 — CID 135365119

IUPAC1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine
SMILES[H]/N=C1\C=C(N)/C(=N\c2c(OCCCN3CCN(C)CC3)nn3c(C)c(C)ccc23)N(N2/C(=N/c3c(OCCn4ccnc4)nn4c(C)c(C)ccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCn3ccnc3)nn3c(C)c(C)ccc23)\C1=N\c1c(OCCCN2CCN(C)CC2)nn2c(C)c(C)ccc12
InChIInChI=1S/C72H88N26O4/c1-45-13-17-57-61(69(83-93(57)49(45)5)99-37-11-23-89-31-27-87(9)28-32-89)79-65-53(73)41-54(74)66(80-62-58-18-14-46(2)50(6)94(58)84-70(62)100-38-12-24-90-33-29-88(10)30-34-90)97(65)98-67(81-63-59-19-15-47(3)51(7)95(59)85-71(63)101-39-35-91-25-21-77-43-91)55(75)42-56(76)68(98)82-64-60-20-16-48(4)52(8)96(60)86-72(64)102-40-36-92-26-22-78-44-92/h13-22,25-26,41-44,73,75H,11-12,23-24,27-40,74,76H2,1-10H3/b73-53+,75-55+,79-65+,80-66+,81-67+,82-68+
InChIKeyJIEIWWTXCCVDEJ-QEDNUCAHSA-N
MW1381.67 g/mol
LogP7.82
Rot. Bonds23

About 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine

1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine (PubChem CID 135365119) has the molecular formula C72H88N26O4 and a molecular weight of 1381.67 g/mol. Its IUPAC name is 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]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)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine
PubChem CID135365119
Molecular FormulaC72H88N26O4
Molecular Weight1381.67 g/mol
Exact Mass1380.75
IUPAC Name1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine
SMILES[H]/N=C1\C=C(N)/C(=N\c2c(OCCCN3CCN(C)CC3)nn3c(C)c(C)ccc23)N(N2/C(=N/c3c(OCCn4ccnc4)nn4c(C)c(C)ccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCn3ccnc3)nn3c(C)c(C)ccc23)\C1=N\c1c(OCCCN2CCN(C)CC2)nn2c(C)c(C)ccc12
InChIInChI=1S/C72H88N26O4/c1-45-13-17-57-61(69(83-93(57)49(45)5)99-37-11-23-89-31-27-87(9)28-32-89)79-65-53(73)41-54(74)66(80-62-58-18-14-46(2)50(6)94(58)84-70(62)100-38-12-24-90-33-29-88(10)30-34-90)97(65)98-67(81-63-59-19-15-47(3)51(7)95(59)85-71(63)101-39-35-91-25-21-77-43-91)55(75)42-56(76)68(98)82-64-60-20-16-48(4)52(8)96(60)86-72(64)102-40-36-92-26-22-78-44-92/h13-22,25-26,41-44,73,75H,11-12,23-24,27-40,74,76H2,1-10H3/b73-53+,75-55+,79-65+,80-66+,81-67+,82-68+
InChIKeyJIEIWWTXCCVDEJ-QEDNUCAHSA-N
XLogP7.82
TPSA310.38 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.67
LogP ≤ 57.82
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)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]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)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]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)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine (CID 135365119) is 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]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)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]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)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine is [H]/N=C1\C=C(N)/C(=N\c2c(OCCCN3CCN(C)CC3)nn3c(C)c(C)ccc23)N(N2/C(=N/c3c(OCCn4ccnc4)nn4c(C)c(C)ccc34)C(N)=CC(=N\[H])/C2=N\c2c(OCCn3ccnc3)nn3c(C)c(C)ccc23)\C1=N\c1c(OCCCN2CCN(C)CC2)nn2c(C)c(C)ccc12.
What is the InChIKey of 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine?
The InChIKey is JIEIWWTXCCVDEJ-QEDNUCAHSA-N. The full InChI is InChI=1S/C72H88N26O4/c1-45-13-17-57-61(69(83-93(57)49(45)5)99-37-11-23-89-31-27-87(9)28-32-89)79-65-53(73)41-54(74)66(80-62-58-18-14-46(2)50(6)94(58)84-70(62)100-38-12-24-90-33-29-88(10)30-34-90)97(65)98-67(81-63-59-19-15-47(3)51(7)95(59)85-71(63)101-39-35-91-25-21-77-43-91)55(75)42-56(76)68(98)82-64-60-20-16-48(4)52(8)96(60)86-72(64)102-40-36-92-26-22-78-44-92/h13-22,25-26,41-44,73,75H,11-12,23-24,27-40,74,76H2,1-10H3/b73-53+,75-55+,79-65+,80-66+,81-67+,82-68+.
What are the key properties of 1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine?
1-[3-amino-2,6-bis[[2-(2-imidazol-1-ylethoxy)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine has a molecular weight of 1381.67 g/mol, XLogP of 7.82, 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)-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino]-5-imino-1-pyridinyl]-2,6-bis[[6,7-dimethyl-2-[3-(4-methylpiperazin-1-yl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]imino]-5-iminopyridin-3-amine is sourced from PubChem (CID 135365119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).