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

C24H22ClFN6O3 — CID 10300426

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 10300426) has the molecular formula C24H22ClFN6O3 and a molecular weight of 496.93 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-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-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 10300426
• Molecular Formula: C24H22ClFN6O3
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.14
• IUPAC Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1C(=O)N1CCOCC1
• InChI: InChI=1S/C24H22ClFN6O3/c1-12-18(29-13(2)19(12)24(34)32-5-7-35-8-6-32)10-15-20-21(27-11-28-22(20)31-23(15)33)30-14-3-4-17(26)16(25)9-14/h3-4,9-11,29H,5-8H2,1-2H3,(H2,27,28,30,31,33)/b15-10-
• InChIKey: KQIFEBCLTCGRJW-GDNBJRDFSA-N
• XLogP: 3.92
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-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-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 10300426) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-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-4-(morpholine-4-carbonyl)-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-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1C(=O)N1CCOCC1.

What is the InChIKey of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is KQIFEBCLTCGRJW-GDNBJRDFSA-N. The full InChI is InChI=1S/C24H22ClFN6O3/c1-12-18(29-13(2)19(12)24(34)32-5-7-35-8-6-32)10-15-20-21(27-11-28-22(20)31-23(15)33)30-14-3-4-17(26)16(25)9-14/h3-4,9-11,29H,5-8H2,1-2H3,(H2,27,28,30,31,33)/b15-10-.

What are the key properties of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 496.93 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 10300426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).