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

C42H40N18O2 — CID 90100891

IUPAC1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-di(pyrimidin-5-yl)hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4cncnc4)N(c4cncnc4)c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C42H40N18O2/c1-61-33-23-45-21-31-37(33)41(57-11-7-43-8-12-57)55-39(53-31)27-3-5-51-35(15-27)59(29-17-47-25-48-18-29)60(30-19-49-26-50-20-30)36-16-28(4-6-52-36)40-54-32-22-46-24-34(62-2)38(32)42(56-40)58-13-9-44-10-14-58/h3-6,15-26,43-44H,7-14H2,1-2H3
InChIKeyWGAVDNKPPHHETE-UHFFFAOYSA-N
MW828.91 g/mol
LogP3.79
Rot. Bonds11

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

1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-di(pyrimidin-5-yl)hydrazine (PubChem CID 90100891) has the molecular formula C42H40N18O2 and a molecular weight of 828.91 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-di(pyrimidin-5-yl)hydrazine.

Molecular Properties

Compound Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-di(pyrimidin-5-yl)hydrazine
PubChem CID90100891
Molecular FormulaC42H40N18O2
Molecular Weight828.91 g/mol
Exact Mass828.36
IUPAC Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-di(pyrimidin-5-yl)hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4cncnc4)N(c4cncnc4)c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C42H40N18O2/c1-61-33-23-45-21-31-37(33)41(57-11-7-43-8-12-57)55-39(53-31)27-3-5-51-35(15-27)59(29-17-47-25-48-18-29)60(30-19-49-26-50-20-30)36-16-28(4-6-52-36)40-54-32-22-46-24-34(62-2)38(32)42(56-40)58-13-9-44-10-14-58/h3-6,15-26,43-44H,7-14H2,1-2H3
InChIKeyWGAVDNKPPHHETE-UHFFFAOYSA-N
XLogP3.79
TPSA210.16 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.91
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'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-di(pyrimidin-5-yl)hydrazine with MolForge

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Related Compounds

1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(5-methyl-3-pyridinyl)hydrazine
CID 90101013
N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]pyrimidin-5-amine
CID 90099994
1,2-bis[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(6-morpholin-4-yl-3-pyridinyl)hydrazine
CID 90100862
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2,4-difluoro-5-methoxyphenyl)pyridin-2-amine
CID 90099605
(3S,4S)-1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
CID 90100014
4-[1-[2-(2-chloro-4-pyridinyl)-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]morpholine
CID 86716713
5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 123459091
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-methylphenyl)pyridin-2-amine
CID 90099798
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-methylpyridin-3-amine
CID 90099357
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-fluoropyridin-3-amine
CID 90099296
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-methylpyridin-3-amine
CID 90099833
2-(3-chlorophenyl)-N-[4-[5-methoxy-4-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]acetamide
CID 90098852

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-di(pyrimidin-5-yl)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-di(pyrimidin-5-yl)hydrazine (CID 90100891) is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-di(pyrimidin-5-yl)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-di(pyrimidin-5-yl)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-di(pyrimidin-5-yl)hydrazine is COc1cncc2nc(-c3ccnc(N(c4cncnc4)N(c4cncnc4)c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)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-di(pyrimidin-5-yl)hydrazine?
The InChIKey is WGAVDNKPPHHETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N18O2/c1-61-33-23-45-21-31-37(33)41(57-11-7-43-8-12-57)55-39(53-31)27-3-5-51-35(15-27)59(29-17-47-25-48-18-29)60(30-19-49-26-50-20-30)36-16-28(4-6-52-36)40-54-32-22-46-24-34(62-2)38(32)42(56-40)58-13-9-44-10-14-58/h3-6,15-26,43-44H,7-14H2,1-2H3.
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-di(pyrimidin-5-yl)hydrazine?
1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-di(pyrimidin-5-yl)hydrazine has a molecular weight of 828.91 g/mol, XLogP of 3.79, 11 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-di(pyrimidin-5-yl)hydrazine is sourced from PubChem (CID 90100891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).