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

C24H22ClFN6O3 — CID 10207003

IUPAC(5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C24H22ClFN6O3/c1-13-9-19(24(34)32-5-7-35-8-6-32)30-18(13)11-15-20-21(27-12-28-22(20)31(2)23(15)33)29-14-3-4-17(26)16(25)10-14/h3-4,9-12,30H,5-8H2,1-2H3,(H,27,28,29)/b15-11-
InChIKeyLRSHIAVFAJLOLR-PTNGSMBKSA-N
MW496.93 g/mol
LogP3.64
Rot. Bonds4

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

(5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 10207003) has the molecular formula C24H22ClFN6O3 and a molecular weight of 496.93 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID10207003
Molecular FormulaC24H22ClFN6O3
Molecular Weight496.93 g/mol
Exact Mass496.14
IUPAC Name(5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C24H22ClFN6O3/c1-13-9-19(24(34)32-5-7-35-8-6-32)30-18(13)11-15-20-21(27-12-28-22(20)31(2)23(15)33)29-14-3-4-17(26)16(25)10-14/h3-4,9-12,30H,5-8H2,1-2H3,(H,27,28,29)/b15-11-
InChIKeyLRSHIAVFAJLOLR-PTNGSMBKSA-N
XLogP3.64
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]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)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 10207003) is (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LRSHIAVFAJLOLR-PTNGSMBKSA-N. The full InChI is InChI=1S/C24H22ClFN6O3/c1-13-9-19(24(34)32-5-7-35-8-6-32)30-18(13)11-15-20-21(27-12-28-22(20)31(2)23(15)33)29-14-3-4-17(26)16(25)10-14/h3-4,9-12,30H,5-8H2,1-2H3,(H,27,28,29)/b15-11-.
What are the key properties of (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 496.93 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(3-chloro-4-fluoroanilino)-7-methyl-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 10207003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).