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

C46H46N16O2 — CID 90101013

About 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

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 (PubChem CID 90101013) has the molecular formula C46H46N16O2 and a molecular weight of 854.98 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(5-methyl-3-pyridinyl)hydrazine.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90101013
• Molecular Formula: C46H46N16O2
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.40
• IUPAC Name: 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
• SMILES: COc1cncc2nc(-c3ccnc(N(c4cncc(C)c4)N(c4cncc(C)c4)c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c3)nc(N3CCNCC3)c12
• InChI: InChI=1S/C46H46N16O2/c1-29-17-33(23-49-21-29)61(39-19-31(5-7-53-39)43-55-35-25-51-27-37(63-3)41(35)45(57-43)59-13-9-47-10-14-59)62(34-18-30(2)22-50-24-34)40-20-32(6-8-54-40)44-56-36-26-52-28-38(64-4)42(36)46(58-44)60-15-11-48-12-16-60/h5-8,17-28,47-48H,9-16H2,1-4H3
• InChIKey: OQLCDNPHIHSSIO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 184.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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(5-methyl-3-pyridinyl)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(5-methyl-3-pyridinyl)hydrazine (CID 90101013) is 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.

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(5-methyl-3-pyridinyl)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(5-methyl-3-pyridinyl)hydrazine is COc1cncc2nc(-c3ccnc(N(c4cncc(C)c4)N(c4cncc(C)c4)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-bis(5-methyl-3-pyridinyl)hydrazine?

The InChIKey is OQLCDNPHIHSSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N16O2/c1-29-17-33(23-49-21-29)61(39-19-31(5-7-53-39)43-55-35-25-51-27-37(63-3)41(35)45(57-43)59-13-9-47-10-14-59)62(34-18-30(2)22-50-24-34)40-20-32(6-8-54-40)44-56-36-26-52-28-38(64-4)42(36)46(58-44)60-15-11-48-12-16-60/h5-8,17-28,47-48H,9-16H2,1-4H3.

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(5-methyl-3-pyridinyl)hydrazine?

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 has a molecular weight of 854.98 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 18 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(5-methyl-3-pyridinyl)hydrazine is sourced from PubChem (CID 90101013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).