1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one

C26H29N7O3 — CID 171103760

About 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one

1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one (PubChem CID 171103760) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one
• PubChem CID: 171103760
• Molecular Formula: C26H29N7O3
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.23
• IUPAC Name: 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one
• SMILES: C=CC(=O)CNc1cc(Nc2nccc(-c3cn(C)c4ncccc34)n2)c(OC)cc1N(C)CCO
• InChI: InChI=1S/C26H29N7O3/c1-5-17(35)15-29-21-13-22(24(36-4)14-23(21)32(2)11-12-34)31-26-28-10-8-20(30-26)19-16-33(3)25-18(19)7-6-9-27-25/h5-10,13-14,16,29,34H,1,11-12,15H2,2-4H3,(H,28,30,31)
• InChIKey: KRTSVXUYQWDXML-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one?

The IUPAC name of 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one (CID 171103760) is 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one.

What is the SMILES notation for 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one?

The canonical SMILES for 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one is C=CC(=O)CNc1cc(Nc2nccc(-c3cn(C)c4ncccc34)n2)c(OC)cc1N(C)CCO.

What is the InChIKey of 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one?

The InChIKey is KRTSVXUYQWDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-5-17(35)15-29-21-13-22(24(36-4)14-23(21)32(2)11-12-34)31-26-28-10-8-20(30-26)19-16-33(3)25-18(19)7-6-9-27-25/h5-10,13-14,16,29,34H,1,11-12,15H2,2-4H3,(H,28,30,31).

What are the key properties of 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one?

1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one has a molecular weight of 487.56 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-hydroxyethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]anilino]but-3-en-2-one is sourced from PubChem (CID 171103760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).