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

C46H40F6N16O2 — CID 90100631

IUPAC1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[4-(trifluoromethyl)-2-pyridinyl]hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4cc(C(F)(F)F)ccn4)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4cc(C(F)(F)F)ccn4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C46H40F6N16O2/c1-69-33-25-55-23-31-39(33)43(65-15-11-53-12-16-65)63-41(61-31)27-3-7-57-35(19-27)67(37-21-29(5-9-59-37)45(47,48)49)68(38-22-30(6-10-60-38)46(50,51)52)36-20-28(4-8-58-36)42-62-32-24-56-26-34(70-2)40(32)44(64-42)66-17-13-54-14-18-66/h3-10,19-26,53-54H,11-18H2,1-2H3
InChIKeyHECHFDSSXNNWDD-UHFFFAOYSA-N
MW962.92 g/mol
LogP7.04
Rot. Bonds11

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

1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[4-(trifluoromethyl)-2-pyridinyl]hydrazine (PubChem CID 90100631) has the molecular formula C46H40F6N16O2 and a molecular weight of 962.92 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[4-(trifluoromethyl)-2-pyridinyl]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[4-(trifluoromethyl)-2-pyridinyl]hydrazine
PubChem CID90100631
Molecular FormulaC46H40F6N16O2
Molecular Weight962.92 g/mol
Exact Mass962.34
IUPAC Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[4-(trifluoromethyl)-2-pyridinyl]hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4cc(C(F)(F)F)ccn4)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4cc(C(F)(F)F)ccn4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C46H40F6N16O2/c1-69-33-25-55-23-31-39(33)43(65-15-11-53-12-16-65)63-41(61-31)27-3-7-57-35(19-27)67(37-21-29(5-9-59-37)45(47,48)49)68(38-22-30(6-10-60-38)46(50,51)52)36-20-28(4-8-58-36)42-62-32-24-56-26-34(70-2)40(32)44(64-42)66-17-13-54-14-18-66/h3-10,19-26,53-54H,11-18H2,1-2H3
InChIKeyHECHFDSSXNNWDD-UHFFFAOYSA-N
XLogP7.04
TPSA184.38 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.92
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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[4-(trifluoromethyl)-2-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[4-(trifluoromethyl)-2-pyridinyl]hydrazine (CID 90100631) is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[4-(trifluoromethyl)-2-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[4-(trifluoromethyl)-2-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[4-(trifluoromethyl)-2-pyridinyl]hydrazine is COc1cncc2nc(-c3ccnc(N(c4cc(C(F)(F)F)ccn4)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4cc(C(F)(F)F)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[4-(trifluoromethyl)-2-pyridinyl]hydrazine?
The InChIKey is HECHFDSSXNNWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F6N16O2/c1-69-33-25-55-23-31-39(33)43(65-15-11-53-12-16-65)63-41(61-31)27-3-7-57-35(19-27)67(37-21-29(5-9-59-37)45(47,48)49)68(38-22-30(6-10-60-38)46(50,51)52)36-20-28(4-8-58-36)42-62-32-24-56-26-34(70-2)40(32)44(64-42)66-17-13-54-14-18-66/h3-10,19-26,53-54H,11-18H2,1-2H3.
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[4-(trifluoromethyl)-2-pyridinyl]hydrazine?
1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[4-(trifluoromethyl)-2-pyridinyl]hydrazine has a molecular weight of 962.92 g/mol, XLogP of 7.04, 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[4-(trifluoromethyl)-2-pyridinyl]hydrazine is sourced from PubChem (CID 90100631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).