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

C20H17ClFN5O — CID 5329237

IUPAC(5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIInChI=1S/C20H17ClFN5O/c1-10-6-11(2)25-16(10)8-13-17-18(23-9-24-19(17)27(3)20(13)28)26-12-4-5-15(22)14(21)7-12/h4-9,25H,1-3H3,(H,23,24,26)/b13-8-
InChIKeyWAYQKXZMUDFDDG-JYRVWZFOSA-N
MW397.84 g/mol
LogP4.47
Rot. Bonds3

About (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-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 5329237) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-methylpyrrolo[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]-7-methylpyrrolo[2,3-d]pyrimidin-6-one
PubChem CID5329237
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name(5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIInChI=1S/C20H17ClFN5O/c1-10-6-11(2)25-16(10)8-13-17-18(23-9-24-19(17)27(3)20(13)28)26-12-4-5-15(22)14(21)7-12/h4-9,25H,1-3H3,(H,23,24,26)/b13-8-
InChIKeyWAYQKXZMUDFDDG-JYRVWZFOSA-N
XLogP4.47
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-methylpyrrolo[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]-7-methylpyrrolo[2,3-d]pyrimidin-6-one (CID 5329237) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-methylpyrrolo[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]-7-methylpyrrolo[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]-7-methylpyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(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]-7-methylpyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WAYQKXZMUDFDDG-JYRVWZFOSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c1-10-6-11(2)25-16(10)8-13-17-18(23-9-24-19(17)27(3)20(13)28)26-12-4-5-15(22)14(21)7-12/h4-9,25H,1-3H3,(H,23,24,26)/b13-8-.
What are the key properties of (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-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 397.84 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 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]-7-methylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 5329237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).