N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C28H30N8O3 — CID 144774441

About N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 144774441) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 144774441
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)N[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1
• InChI: InChI=1S/C28H30N8O3/c1-4-25(38)30-20-6-5-7-23(16-20)39-27-24-12-14-29-26(24)32-28(33-27)31-19-8-10-22(11-9-19)35(3)34-21-13-15-36(17-21)18(2)37/h4-12,14,16,21,34H,1,13,15,17H2,2-3H3,(H,30,38)(H2,29,31,32,33)/t21-/m0/s1
• InChIKey: NOCXZZRUUJYWLW-NRFANRHFSA-N
• XLogP: 4.18
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 144774441) is N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)N[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1.

What is the InChIKey of N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is NOCXZZRUUJYWLW-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-4-25(38)30-20-6-5-7-23(16-20)39-27-24-12-14-29-26(24)32-28(33-27)31-19-8-10-22(11-9-19)35(3)34-21-13-15-36(17-21)18(2)37/h4-12,14,16,21,34H,1,13,15,17H2,2-3H3,(H,30,38)(H2,29,31,32,33)/t21-/m0/s1.

What are the key properties of N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 526.60 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 144774441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).