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

C26H27N7O4S — CID 118060443

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

N-[3-[[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118060443) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[3-[[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 118060443
• Molecular Formula: C26H27N7O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[3-[[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3[nH]ccc23)c1
• InChI: InChI=1S/C26H27N7O4S/c1-3-23(34)29-19-5-4-6-21(15-19)37-25-22-11-13-27-24(22)31-26(32-25)30-18-9-7-17(8-10-18)28-20-12-14-33(16-20)38(2,35)36/h3-11,13,15,20,28H,1,12,14,16H2,2H3,(H,29,34)(H2,27,30,31,32)/t20-/m0/s1
• InChIKey: DJBCVGGTKGCEKX-FQEVSTJZSA-N
• XLogP: 4.06
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 118060443) is N-[3-[[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]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-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

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

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

The InChIKey is DJBCVGGTKGCEKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-3-23(34)29-19-5-4-6-21(15-19)37-25-22-11-13-27-24(22)31-26(32-25)30-18-9-7-17(8-10-18)28-20-12-14-33(16-20)38(2,35)36/h3-11,13,15,20,28H,1,12,14,16H2,2H3,(H,29,34)(H2,27,30,31,32)/t20-/m0/s1.

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

N-[3-[[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 533.61 g/mol, XLogP of 4.06, 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-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118060443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).