(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one

C28H29F3N4O2 — CID 145240556

IUPAC(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one
SMILESC=C(/C=C(\OC)C1(C(F)(F)F)CCC1)CC(=O)Cc1ccc(-c2cnc(NC3=CC(C)C=N3)nc2)cc1
InChIInChI=1S/C28H29F3N4O2/c1-18(12-24(37-3)27(9-4-10-27)28(29,30)31)11-23(36)14-20-5-7-21(8-6-20)22-16-33-26(34-17-22)35-25-13-19(2)15-32-25/h5-8,12-13,15-17,19H,1,4,9-11,14H2,2-3H3,(H,33,34,35)/b24-12-
InChIKeyIMLAJSHZXTUEAJ-MSXFZWOLSA-N
MW510.56 g/mol
LogP6.44
Rot. Bonds10

About (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one

(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one (PubChem CID 145240556) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one.

Molecular Properties

Compound Name(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one
PubChem CID145240556
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one
SMILESC=C(/C=C(\OC)C1(C(F)(F)F)CCC1)CC(=O)Cc1ccc(-c2cnc(NC3=CC(C)C=N3)nc2)cc1
InChIInChI=1S/C28H29F3N4O2/c1-18(12-24(37-3)27(9-4-10-27)28(29,30)31)11-23(36)14-20-5-7-21(8-6-20)22-16-33-26(34-17-22)35-25-13-19(2)15-32-25/h5-8,12-13,15-17,19H,1,4,9-11,14H2,2-3H3,(H,33,34,35)/b24-12-
InChIKeyIMLAJSHZXTUEAJ-MSXFZWOLSA-N
XLogP6.44
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-1-[2-fluoro-4-[7-methyl-6-[3-[(3S)-3-methyloxan-4-yl]propyl]quinoxalin-2-yl]phenyl]-6-methoxy-4-methylidene-6-[1-(trifluoromethyl)cyclopropyl]hex-5-en-2-one
CID 144800800
N-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl)-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 128756756
2-[4-[6-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-3-pyridinyl]-2-methylphenyl]-N-[(3Z)-4-methoxy-4-[1-(trifluoromethyl)cyclopropyl]buta-1,3-dien-2-yl]acetamide
CID 145240489
2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 176533322
(Z)-1-[4-fluoro-6-[6-[[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-3-pyridinyl]-3-bicyclo[4.1.0]hepta-2,4-dienyl]-7-methoxy-5-methylidene-7-[1-(trifluoromethyl)cyclopropyl]hept-6-en-2-one;molecular hydrogen
CID 145240547
2-[4-[2-[(1-cyclopropylpyrrol-3-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(1,1-difluoroethyl)-6-methoxy-3-pyridinyl]acetamide
CID 145371358
N-[(3Z)-4-[1-(1,1-difluoroethyl)cyclopropyl]-4-methoxybuta-1,3-dien-2-yl]-2-[4-[2-[[(Z)-1-(dimethylamino)-4,4-dimethyl-3-methylidenepent-1-enyl]amino]pyrimidin-5-yl]-2-fluorophenyl]acetamide
CID 145240530
N-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
CID 130423243
[4-(2-methoxypyrimidin-5-yl)phenyl]methylurea
CID 69125604
2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 130423326
N-[(1E,3E)-4-amino-4-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
CID 145371373
2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423239

Frequently Asked Questions

What is the IUPAC name of (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one?
The IUPAC name of (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one (CID 145240556) is (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one.
What is the SMILES notation for (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one?
The canonical SMILES for (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one is C=C(/C=C(\OC)C1(C(F)(F)F)CCC1)CC(=O)Cc1ccc(-c2cnc(NC3=CC(C)C=N3)nc2)cc1.
What is the InChIKey of (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one?
The InChIKey is IMLAJSHZXTUEAJ-MSXFZWOLSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-18(12-24(37-3)27(9-4-10-27)28(29,30)31)11-23(36)14-20-5-7-21(8-6-20)22-16-33-26(34-17-22)35-25-13-19(2)15-32-25/h5-8,12-13,15-17,19H,1,4,9-11,14H2,2-3H3,(H,33,34,35)/b24-12-.
What are the key properties of (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one?
(Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one has a molecular weight of 510.56 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-methoxy-4-methylidene-1-[4-[2-[(3-methyl-3H-pyrrol-5-yl)amino]pyrimidin-5-yl]phenyl]-6-[1-(trifluoromethyl)cyclobutyl]hex-5-en-2-one is sourced from PubChem (CID 145240556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).