N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C32H40N8O3 — CID 142770919

About N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 142770919) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 142770919
• Molecular Formula: C32H40N8O3
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.32
• IUPAC Name: N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2C(CCO)(N2CCCC2)CN3)c1
• InChI: InChI=1S/C32H40N8O3/c1-3-27(42)34-24-7-6-8-26(21-24)43-30-28-29(33-22-32(28,13-20-41)40-14-4-5-15-40)36-31(37-30)35-23-9-11-25(12-10-23)39-18-16-38(2)17-19-39/h3,6-12,21,41H,1,4-5,13-20,22H2,2H3,(H,34,42)(H2,33,35,36,37)
• InChIKey: IQVPLUKZZPRFMX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 118.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 142770919) is N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2C(CCO)(N2CCCC2)CN3)c1.

What is the InChIKey of N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is IQVPLUKZZPRFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-3-27(42)34-24-7-6-8-26(21-24)43-30-28-29(33-22-32(28,13-20-41)40-14-4-5-15-40)36-31(37-30)35-23-9-11-25(12-10-23)39-18-16-38(2)17-19-39/h3,6-12,21,41H,1,4-5,13-20,22H2,2H3,(H,34,42)(H2,33,35,36,37).

What are the key properties of N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 584.73 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 142770919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).