1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[6-(trifluoromethyl)-2-pyridinyl]hydrazine

C46H40F6N16O2 — CID 90100239

IUPAC1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[6-(trifluoromethyl)-2-pyridinyl]hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4cccc(C(F)(F)F)n4)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4cccc(C(F)(F)F)n4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C46H40F6N16O2/c1-69-31-25-55-23-29-39(31)43(65-17-13-53-14-18-65)63-41(59-29)27-9-11-57-37(21-27)67(35-7-3-5-33(61-35)45(47,48)49)68(36-8-4-6-34(62-36)46(50,51)52)38-22-28(10-12-58-38)42-60-30-24-56-26-32(70-2)40(30)44(64-42)66-19-15-54-16-20-66/h3-12,21-26,53-54H,13-20H2,1-2H3
InChIKeyTUEZACHRYMGEPJ-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[6-(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[6-(trifluoromethyl)-2-pyridinyl]hydrazine (PubChem CID 90100239) 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[6-(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[6-(trifluoromethyl)-2-pyridinyl]hydrazine
PubChem CID90100239
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[6-(trifluoromethyl)-2-pyridinyl]hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4cccc(C(F)(F)F)n4)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4cccc(C(F)(F)F)n4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C46H40F6N16O2/c1-69-31-25-55-23-29-39(31)43(65-17-13-53-14-18-65)63-41(59-29)27-9-11-57-37(21-27)67(35-7-3-5-33(61-35)45(47,48)49)68(36-8-4-6-34(62-36)46(50,51)52)38-22-28(10-12-58-38)42-60-30-24-56-26-32(70-2)40(30)44(64-42)66-19-15-54-16-20-66/h3-12,21-26,53-54H,13-20H2,1-2H3
InChIKeyTUEZACHRYMGEPJ-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'}

Analyze 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[6-(trifluoromethyl)-2-pyridinyl]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[6-(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[6-(trifluoromethyl)-2-pyridinyl]hydrazine (CID 90100239) is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[6-(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[6-(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[6-(trifluoromethyl)-2-pyridinyl]hydrazine is COc1cncc2nc(-c3ccnc(N(c4cccc(C(F)(F)F)n4)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4cccc(C(F)(F)F)n4)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[6-(trifluoromethyl)-2-pyridinyl]hydrazine?
The InChIKey is TUEZACHRYMGEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F6N16O2/c1-69-31-25-55-23-29-39(31)43(65-17-13-53-14-18-65)63-41(59-29)27-9-11-57-37(21-27)67(35-7-3-5-33(61-35)45(47,48)49)68(36-8-4-6-34(62-36)46(50,51)52)38-22-28(10-12-58-38)42-60-30-24-56-26-32(70-2)40(30)44(64-42)66-19-15-54-16-20-66/h3-12,21-26,53-54H,13-20H2,1-2H3.
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[6-(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[6-(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[6-(trifluoromethyl)-2-pyridinyl]hydrazine is sourced from PubChem (CID 90100239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).