1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine

C58H68N18O2 — CID 90100085

IUPAC1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4ccc(N5CCN(C)CC5)cc4C)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(N5CCN(C)CC5)cc4C)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C58H68N18O2/c1-39-31-43(71-27-23-69(3)24-28-71)7-9-47(39)75(51-33-41(11-13-63-51)55-65-45-35-61-37-49(77-5)53(45)57(67-55)73-19-15-59-16-20-73)76(48-10-8-44(32-40(48)2)72-29-25-70(4)26-30-72)52-34-42(12-14-64-52)56-66-46-36-62-38-50(78-6)54(46)58(68-56)74-21-17-60-18-22-74/h7-14,31-38,59-60H,15-30H2,1-6H3
InChIKeyANXGRSGGRPYVHK-UHFFFAOYSA-N
MW1049.31 g/mol
LogP6.34
Rot. Bonds13

About 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine

1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine (PubChem CID 90100085) has the molecular formula C58H68N18O2 and a molecular weight of 1049.31 g/mol. Its IUPAC name is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine.

Molecular Properties

Compound Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine
PubChem CID90100085
Molecular FormulaC58H68N18O2
Molecular Weight1049.31 g/mol
Exact Mass1048.58
IUPAC Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4ccc(N5CCN(C)CC5)cc4C)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(N5CCN(C)CC5)cc4C)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C58H68N18O2/c1-39-31-43(71-27-23-69(3)24-28-71)7-9-47(39)75(51-33-41(11-13-63-51)55-65-45-35-61-37-49(77-5)53(45)57(67-55)73-19-15-59-16-20-73)76(48-10-8-44(32-40(48)2)72-29-25-70(4)26-30-72)52-34-42(12-14-64-52)56-66-46-36-62-38-50(78-6)54(46)58(68-56)74-21-17-60-18-22-74/h7-14,31-38,59-60H,15-30H2,1-6H3
InChIKeyANXGRSGGRPYVHK-UHFFFAOYSA-N
XLogP6.34
TPSA171.56 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.31
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The IUPAC name of 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine (CID 90100085) is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine.
What is the SMILES notation for 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The canonical SMILES for 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine is COc1cncc2nc(-c3ccnc(N(c4ccc(N5CCN(C)CC5)cc4C)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(N5CCN(C)CC5)cc4C)c3)nc(N3CCNCC3)c12.
What is the InChIKey of 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The InChIKey is ANXGRSGGRPYVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N18O2/c1-39-31-43(71-27-23-69(3)24-28-71)7-9-47(39)75(51-33-41(11-13-63-51)55-65-45-35-61-37-49(77-5)53(45)57(67-55)73-19-15-59-16-20-73)76(48-10-8-44(32-40(48)2)72-29-25-70(4)26-30-72)52-34-42(12-14-64-52)56-66-46-36-62-38-50(78-6)54(46)58(68-56)74-21-17-60-18-22-74/h7-14,31-38,59-60H,15-30H2,1-6H3.
What are the key properties of 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine has a molecular weight of 1049.31 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine is sourced from PubChem (CID 90100085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).