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

C46H38F6N14O2 — CID 90101597

IUPAC1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2,3,4-trifluorophenyl)hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4ccc(F)c(F)c4F)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(F)c(F)c4F)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C46H38F6N14O2/c1-67-33-23-55-21-29-37(33)45(63-15-11-53-12-16-63)61-43(59-29)25-7-9-57-35(19-25)65(31-5-3-27(47)39(49)41(31)51)66(32-6-4-28(48)40(50)42(32)52)36-20-26(8-10-58-36)44-60-30-22-56-24-34(68-2)38(30)46(62-44)64-17-13-54-14-18-64/h3-10,19-24,53-54H,11-18H2,1-2H3
InChIKeyOVFYFKQTFMKLIJ-UHFFFAOYSA-N
MW932.89 g/mol
LogP7.05
Rot. Bonds11

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

1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2,3,4-trifluorophenyl)hydrazine (PubChem CID 90101597) has the molecular formula C46H38F6N14O2 and a molecular weight of 932.89 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(2,3,4-trifluorophenyl)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(2,3,4-trifluorophenyl)hydrazine
PubChem CID90101597
Molecular FormulaC46H38F6N14O2
Molecular Weight932.89 g/mol
Exact Mass932.32
IUPAC Name1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2,3,4-trifluorophenyl)hydrazine
SMILESCOc1cncc2nc(-c3ccnc(N(c4ccc(F)c(F)c4F)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(F)c(F)c4F)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C46H38F6N14O2/c1-67-33-23-55-21-29-37(33)45(63-15-11-53-12-16-63)61-43(59-29)25-7-9-57-35(19-25)65(31-5-3-27(47)39(49)41(31)51)66(32-6-4-28(48)40(50)42(32)52)36-20-26(8-10-58-36)44-60-30-22-56-24-34(68-2)38(30)46(62-44)64-17-13-54-14-18-64/h3-10,19-24,53-54H,11-18H2,1-2H3
InChIKeyOVFYFKQTFMKLIJ-UHFFFAOYSA-N
XLogP7.05
TPSA158.60 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.89
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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(2,3,4-trifluorophenyl)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(2,3,4-trifluorophenyl)hydrazine (CID 90101597) is 1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2,3,4-trifluorophenyl)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(2,3,4-trifluorophenyl)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(2,3,4-trifluorophenyl)hydrazine is COc1cncc2nc(-c3ccnc(N(c4ccc(F)c(F)c4F)N(c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c4ccc(F)c(F)c4F)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(2,3,4-trifluorophenyl)hydrazine?
The InChIKey is OVFYFKQTFMKLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38F6N14O2/c1-67-33-23-55-21-29-37(33)45(63-15-11-53-12-16-63)61-43(59-29)25-7-9-57-35(19-25)65(31-5-3-27(47)39(49)41(31)51)66(32-6-4-28(48)40(50)42(32)52)36-20-26(8-10-58-36)44-60-30-22-56-24-34(68-2)38(30)46(62-44)64-17-13-54-14-18-64/h3-10,19-24,53-54H,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(2,3,4-trifluorophenyl)hydrazine?
1,2-bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2,3,4-trifluorophenyl)hydrazine has a molecular weight of 932.89 g/mol, XLogP of 7.05, 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(2,3,4-trifluorophenyl)hydrazine is sourced from PubChem (CID 90101597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).