(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one

C21H20FN5O — CID 142072229

IUPAC(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(C)c4)c32)[nH]1
InChIInChI=1S/C21H20FN5O/c1-11-8-14(5-6-16(11)22)26-19-18-15(9-17-12(2)7-13(3)25-17)21(28)27(4)20(18)24-10-23-19/h5-10,25H,1-4H3,(H,23,24,26)/b15-9-
InChIKeyQFEDMUSUJACJEM-DHDCSXOGSA-N
MW377.42 g/mol
LogP4.13
Rot. Bonds3

About (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one

(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 142072229) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one
PubChem CID142072229
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(C)c4)c32)[nH]1
InChIInChI=1S/C21H20FN5O/c1-11-8-14(5-6-16(11)22)26-19-18-15(9-17-12(2)7-13(3)25-17)21(28)27(4)20(18)24-10-23-19/h5-10,25H,1-4H3,(H,23,24,26)/b15-9-
InChIKeyQFEDMUSUJACJEM-DHDCSXOGSA-N
XLogP4.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-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

(5Z)-5-[[1,3-dimethyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-2-yl]methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one
CID 142072235
(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 5329239
(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid;3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid
CID 162009795
(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 5329245
6-N-ethyl-4-N-(4-fluoro-3-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80824692
4-(4-fluoro-3-methylanilino)pyrimidine-5-carboxylic acid
CID 115148840
(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 5329241
4-N-(4-fluoro-3-methylphenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80824944
4-N-(4-fluoro-3-methylphenyl)quinazoline-4,7-diamine
CID 65336890
4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine
CID 142342890
4-(4-fluoro-3-methylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136971250
4-(3-chloro-4-fluoroanilino)-5-[[3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 66607073

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one (CID 142072229) is (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(C)c4)c32)[nH]1.
What is the InChIKey of (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QFEDMUSUJACJEM-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-11-8-14(5-6-16(11)22)26-19-18-15(9-17-12(2)7-13(3)25-17)21(28)27(4)20(18)24-10-23-19/h5-10,25H,1-4H3,(H,23,24,26)/b15-9-.
What are the key properties of (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 377.42 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-(4-fluoro-3-methylanilino)-7-methylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 142072229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).