(E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide

C23H26ClN9O — CID 171725495

IUPAC(E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide
SMILESCc1nn(C)cc1Nc1ncc(Cl)c(-n2cc(C)c3cc(NC(=O)/C=C/CN(C)C)cnc32)n1
InChIInChI=1S/C23H26ClN9O/c1-14-12-33(21-17(14)9-16(10-25-21)27-20(34)7-6-8-31(3)4)22-18(24)11-26-23(29-22)28-19-13-32(5)30-15(19)2/h6-7,9-13H,8H2,1-5H3,(H,27,34)(H,26,28,29)/b7-6+
InChIKeyWIWZTIKEKMPQSQ-VOTSOKGWSA-N
MW479.98 g/mol
LogP3.62
Rot. Bonds7

About (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 171725495) has the molecular formula C23H26ClN9O and a molecular weight of 479.98 g/mol. Its IUPAC name is (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide
PubChem CID171725495
Molecular FormulaC23H26ClN9O
Molecular Weight479.98 g/mol
Exact Mass479.19
IUPAC Name(E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide
SMILESCc1nn(C)cc1Nc1ncc(Cl)c(-n2cc(C)c3cc(NC(=O)/C=C/CN(C)C)cnc32)n1
InChIInChI=1S/C23H26ClN9O/c1-14-12-33(21-17(14)9-16(10-25-21)27-20(34)7-6-8-31(3)4)22-18(24)11-26-23(29-22)28-19-13-32(5)30-15(19)2/h6-7,9-13H,8H2,1-5H3,(H,27,34)(H,26,28,29)/b7-6+
InChIKeyWIWZTIKEKMPQSQ-VOTSOKGWSA-N
XLogP3.62
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.98
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide 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 (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide (CID 171725495) is (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide is Cc1nn(C)cc1Nc1ncc(Cl)c(-n2cc(C)c3cc(NC(=O)/C=C/CN(C)C)cnc32)n1.
What is the InChIKey of (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is WIWZTIKEKMPQSQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H26ClN9O/c1-14-12-33(21-17(14)9-16(10-25-21)27-20(34)7-6-8-31(3)4)22-18(24)11-26-23(29-22)28-19-13-32(5)30-15(19)2/h6-7,9-13H,8H2,1-5H3,(H,27,34)(H,26,28,29)/b7-6+.
What are the key properties of (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 479.98 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[5-chloro-2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 171725495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).