[4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol

C33H39F3N6O — CID 144752850

IUPAC[4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
SMILESCc1ccc(C(O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCN(C)CC2)c1
InChIInChI=1S/C33H39F3N6O/c1-24-4-6-27(19-26(24)7-5-25-18-30(22-37-21-25)42-16-12-40(3)13-17-42)32(43)38-29-9-8-28(31(20-29)33(34,35)36)23-41-14-10-39(2)11-15-41/h4,6,8-9,18-22,32,38,43H,10-17,23H2,1-3H3
InChIKeyHLZAYSQOQBXPRH-UHFFFAOYSA-N
MW592.71 g/mol
LogP4.41
Rot. Bonds6

About [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol

[4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol (PubChem CID 144752850) has the molecular formula C33H39F3N6O and a molecular weight of 592.71 g/mol. Its IUPAC name is [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol.

Molecular Properties

Compound Name[4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
PubChem CID144752850
Molecular FormulaC33H39F3N6O
Molecular Weight592.71 g/mol
Exact Mass592.31
IUPAC Name[4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
SMILESCc1ccc(C(O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCN(C)CC2)c1
InChIInChI=1S/C33H39F3N6O/c1-24-4-6-27(19-26(24)7-5-25-18-30(22-37-21-25)42-16-12-40(3)13-17-42)32(43)38-29-9-8-28(31(20-29)33(34,35)36)23-41-14-10-39(2)11-15-41/h4,6,8-9,18-22,32,38,43H,10-17,23H2,1-3H3
InChIKeyHLZAYSQOQBXPRH-UHFFFAOYSA-N
XLogP4.41
TPSA58.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The IUPAC name of [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol (CID 144752850) is [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol.
What is the SMILES notation for [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The canonical SMILES for [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol is Cc1ccc(C(O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCN(C)CC2)c1.
What is the InChIKey of [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
The InChIKey is HLZAYSQOQBXPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O/c1-24-4-6-27(19-26(24)7-5-25-18-30(22-37-21-25)42-16-12-40(3)13-17-42)32(43)38-29-9-8-28(31(20-29)33(34,35)36)23-41-14-10-39(2)11-15-41/h4,6,8-9,18-22,32,38,43H,10-17,23H2,1-3H3.
What are the key properties of [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol?
[4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol has a molecular weight of 592.71 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol is sourced from PubChem (CID 144752850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).