(5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C19H15ClFN5O — CID 5329232

IUPAC(5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIInChI=1S/C19H15ClFN5O/c1-9-5-10(2)24-15(9)7-12-16-17(22-8-23-18(16)26-19(12)27)25-11-3-4-14(21)13(20)6-11/h3-8,24H,1-2H3,(H2,22,23,25,26,27)/b12-7-
InChIKeyYFDRVUYGJJBGOU-GHXNOFRVSA-N
MW383.81 g/mol
LogP4.45
Rot. Bonds3

About (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-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]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 5329232) has the molecular formula C19H15ClFN5O and a molecular weight of 383.81 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID5329232
Molecular FormulaC19H15ClFN5O
Molecular Weight383.81 g/mol
Exact Mass383.09
IUPAC Name(5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIInChI=1S/C19H15ClFN5O/c1-9-5-10(2)24-15(9)7-12-16-17(22-8-23-18(16)26-19(12)27)25-11-3-4-14(21)13(20)6-11/h3-8,24H,1-2H3,(H2,22,23,25,26,27)/b12-7-
InChIKeyYFDRVUYGJJBGOU-GHXNOFRVSA-N
XLogP4.45
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[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

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 5329232) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1.
What is the InChIKey of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YFDRVUYGJJBGOU-GHXNOFRVSA-N. The full InChI is InChI=1S/C19H15ClFN5O/c1-9-5-10(2)24-15(9)7-12-16-17(22-8-23-18(16)26-19(12)27)25-11-3-4-14(21)13(20)6-11/h3-8,24H,1-2H3,(H2,22,23,25,26,27)/b12-7-.
What are the key properties of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-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]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 383.81 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 5329232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).