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

C48H42F6N14O2 — CID 90101103

IUPAC1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-(trifluoromethyl)phenyl]hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4ccccc4C(F)(F)F)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccccc4C(F)(F)F)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C48H42F6N14O2/c1-69-37-27-57-25-33-41(37)45(65-19-15-55-16-20-65)63-43(61-33)29-11-13-59-39(23-29)67(35-9-5-3-7-31(35)47(49,50)51)68(36-10-6-4-8-32(36)48(52,53)54)40-24-30(12-14-60-40)44-62-34-26-58-28-38(70-2)42(34)46(64-44)66-21-17-56-18-22-66/h3-14,23-28,55-56H,15-22H2,1-2H3
InChIKeyZNPYBQMZPIMDSL-UHFFFAOYSA-N
MW960.95 g/mol
LogP8.25
Rot. Bonds11

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

1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-(trifluoromethyl)phenyl]hydrazine (PubChem CID 90101103) has the molecular formula C48H42F6N14O2 and a molecular weight of 960.95 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-(trifluoromethyl)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-(trifluoromethyl)phenyl]hydrazine
PubChem CID90101103
Molecular FormulaC48H42F6N14O2
Molecular Weight960.95 g/mol
Exact Mass960.35
IUPAC Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-(trifluoromethyl)phenyl]hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4ccccc4C(F)(F)F)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccccc4C(F)(F)F)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C48H42F6N14O2/c1-69-37-27-57-25-33-41(37)45(65-19-15-55-16-20-65)63-43(61-33)29-11-13-59-39(23-29)67(35-9-5-3-7-31(35)47(49,50)51)68(36-10-6-4-8-32(36)48(52,53)54)40-24-30(12-14-60-40)44-62-34-26-58-28-38(70-2)42(34)46(64-44)66-21-17-56-18-22-66/h3-14,23-28,55-56H,15-22H2,1-2H3
InChIKeyZNPYBQMZPIMDSL-UHFFFAOYSA-N
XLogP8.25
TPSA158.60 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.95
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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-(trifluoromethyl)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-(trifluoromethyl)phenyl]hydrazine (CID 90101103) is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]hydrazine is COc1cncc2nc(-c3ccnc(N(c4ccccc4C(F)(F)F)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccccc4C(F)(F)F)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-(trifluoromethyl)phenyl]hydrazine?
The InChIKey is ZNPYBQMZPIMDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F6N14O2/c1-69-37-27-57-25-33-41(37)45(65-19-15-55-16-20-65)63-43(61-33)29-11-13-59-39(23-29)67(35-9-5-3-7-31(35)47(49,50)51)68(36-10-6-4-8-32(36)48(52,53)54)40-24-30(12-14-60-40)44-62-34-26-58-28-38(70-2)42(34)46(64-44)66-21-17-56-18-22-66/h3-14,23-28,55-56H,15-22H2,1-2H3.
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-bis[2-(trifluoromethyl)phenyl]hydrazine?
1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-(trifluoromethyl)phenyl]hydrazine has a molecular weight of 960.95 g/mol, XLogP of 8.25, 11 rotatable bonds, 2 hydrogen bond donors, and 16 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-(trifluoromethyl)phenyl]hydrazine is sourced from PubChem (CID 90101103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).