(Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol

C31H46F3N5OS — CID 169183668

IUPAC(Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol
SMILESCC/C(C)=C(/C=C\C(=C(C)C)/C(=N\C=C(/C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)C(C)CC)CO
InChIInChI=1S/C31H46F3N5OS/c1-9-21(5)24(19-40)11-12-26(20(3)4)28(22(6)10-2)35-17-23(7)29-27(31(32,33)34)18-36-30(38-29)37-25-13-15-39(41-8)16-14-25/h11-12,17-18,22,25,40H,9-10,13-16,19H2,1-8H3,(H,36,37,38)/b12-11-,23-17+,24-21-,35-28+
InChIKeyLCRDVOOCXIXVCS-ITOHGXBPSA-N
MW593.80 g/mol
LogP8.11
Rot. Bonds12

About (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol

(Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol (PubChem CID 169183668) has the molecular formula C31H46F3N5OS and a molecular weight of 593.80 g/mol. Its IUPAC name is (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol.

Molecular Properties

Compound Name(Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol
PubChem CID169183668
Molecular FormulaC31H46F3N5OS
Molecular Weight593.80 g/mol
Exact Mass593.34
IUPAC Name(Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol
SMILESCC/C(C)=C(/C=C\C(=C(C)C)/C(=N\C=C(/C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)C(C)CC)CO
InChIInChI=1S/C31H46F3N5OS/c1-9-21(5)24(19-40)11-12-26(20(3)4)28(22(6)10-2)35-17-23(7)29-27(31(32,33)34)18-36-30(38-29)37-25-13-15-39(41-8)16-14-25/h11-12,17-18,22,25,40H,9-10,13-16,19H2,1-8H3,(H,36,37,38)/b12-11-,23-17+,24-21-,35-28+
InChIKeyLCRDVOOCXIXVCS-ITOHGXBPSA-N
XLogP8.11
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol?
The IUPAC name of (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol (CID 169183668) is (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol.
What is the SMILES notation for (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol?
The canonical SMILES for (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol is CC/C(C)=C(/C=C\C(=C(C)C)/C(=N\C=C(/C)c1nc(NC2CCN(SC)CC2)ncc1C(F)(F)F)C(C)CC)CO.
What is the InChIKey of (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol?
The InChIKey is LCRDVOOCXIXVCS-ITOHGXBPSA-N. The full InChI is InChI=1S/C31H46F3N5OS/c1-9-21(5)24(19-40)11-12-26(20(3)4)28(22(6)10-2)35-17-23(7)29-27(31(32,33)34)18-36-30(38-29)37-25-13-15-39(41-8)16-14-25/h11-12,17-18,22,25,40H,9-10,13-16,19H2,1-8H3,(H,36,37,38)/b12-11-,23-17+,24-21-,35-28+.
What are the key properties of (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol?
(Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol has a molecular weight of 593.80 g/mol, XLogP of 8.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-butan-2-ylidene-7-methyl-6-[(E)-2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-1-enyl]imino-5-propan-2-ylidenenon-3-en-1-ol is sourced from PubChem (CID 169183668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).