(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide

C25H27N7O2 — CID 122421589

About (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (PubChem CID 122421589) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
• PubChem CID: 122421589
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
• SMILES: CNc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(OC)c4)cc23)ncn1
• InChI: InChI=1S/C25H27N7O2/c1-26-23-12-22(29-15-30-23)21-14-28-25-20(21)10-17(13-27-25)16-8-18(11-19(9-16)34-4)31-24(33)6-5-7-32(2)3/h5-6,8-15H,7H2,1-4H3,(H,27,28)(H,31,33)(H,26,29,30)/b6-5+
• InChIKey: MDPKVFCWTNJAJT-AATRIKPKSA-N
• XLogP: 3.79
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (CID 122421589) is (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is CNc1cc(-c2c[nH]c3ncc(-c4cc(NC(=O)/C=C/CN(C)C)cc(OC)c4)cc23)ncn1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?

The InChIKey is MDPKVFCWTNJAJT-AATRIKPKSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-26-23-12-22(29-15-30-23)21-14-28-25-20(21)10-17(13-27-25)16-8-18(11-19(9-16)34-4)31-24(33)6-5-7-32(2)3/h5-6,8-15H,7H2,1-4H3,(H,27,28)(H,31,33)(H,26,29,30)/b6-5+.

What are the key properties of (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide has a molecular weight of 457.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 122421589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).