2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol

C31H38F3N5O2 — CID 143024681

IUPAC2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol
SMILESCN1CCN(Cc2cc(/C=C(\N)CC(O)(CC(C)(C)c3cc(-c4cccnc4)ccc3O)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C31H38F3N5O2/c1-29(2,27-17-23(6-7-28(27)40)24-5-4-9-36-19-24)21-30(41,31(32,33)34)18-25(35)15-22-8-10-37-26(16-22)20-39-13-11-38(3)12-14-39/h4-10,15-17,19,40-41H,11-14,18,20-21,35H2,1-3H3/b25-15-
InChIKeyQIPRAQRWVWXBML-MYYYXRDXSA-N
MW569.67 g/mol
LogP4.95
Rot. Bonds9

About 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol

2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol (PubChem CID 143024681) has the molecular formula C31H38F3N5O2 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol.

Molecular Properties

Compound Name2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol
PubChem CID143024681
Molecular FormulaC31H38F3N5O2
Molecular Weight569.67 g/mol
Exact Mass569.30
IUPAC Name2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol
SMILESCN1CCN(Cc2cc(/C=C(\N)CC(O)(CC(C)(C)c3cc(-c4cccnc4)ccc3O)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C31H38F3N5O2/c1-29(2,27-17-23(6-7-28(27)40)24-5-4-9-36-19-24)21-30(41,31(32,33)34)18-25(35)15-22-8-10-37-26(16-22)20-39-13-11-38(3)12-14-39/h4-10,15-17,19,40-41H,11-14,18,20-21,35H2,1-3H3/b25-15-
InChIKeyQIPRAQRWVWXBML-MYYYXRDXSA-N
XLogP4.95
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol?
The IUPAC name of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol (CID 143024681) is 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol.
What is the SMILES notation for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol?
The canonical SMILES for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol is CN1CCN(Cc2cc(/C=C(\N)CC(O)(CC(C)(C)c3cc(-c4cccnc4)ccc3O)C(F)(F)F)ccn2)CC1.
What is the InChIKey of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol?
The InChIKey is QIPRAQRWVWXBML-MYYYXRDXSA-N. The full InChI is InChI=1S/C31H38F3N5O2/c1-29(2,27-17-23(6-7-28(27)40)24-5-4-9-36-19-24)21-30(41,31(32,33)34)18-25(35)15-22-8-10-37-26(16-22)20-39-13-11-38(3)12-14-39/h4-10,15-17,19,40-41H,11-14,18,20-21,35H2,1-3H3/b25-15-.
What are the key properties of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol?
2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol has a molecular weight of 569.67 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol is sourced from PubChem (CID 143024681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).