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

C26H27N7O4S — CID 118060446

IUPACN-[3-[[2-[4-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC4CCN(S(C)(=O)=O)C4)cc3)nc3[nH]ccc23)c1
InChIInChI=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)
InChIKeyDJBCVGGTKGCEKX-UHFFFAOYSA-N
MW533.61 g/mol
LogP4.06
Rot. Bonds9

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

N-[3-[[2-[4-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118060446) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[3-[[2-[4-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID118060446
Molecular FormulaC26H27N7O4S
Molecular Weight533.61 g/mol
Exact Mass533.18
IUPAC NameN-[3-[[2-[4-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NC4CCN(S(C)(=O)=O)C4)cc3)nc3[nH]ccc23)c1
InChIInChI=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)
InChIKeyDJBCVGGTKGCEKX-UHFFFAOYSA-N
XLogP4.06
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[(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-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 118060446) is N-[3-[[2-[4-[(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-[(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-[(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(NC4CCN(S(C)(=O)=O)C4)cc3)nc3[nH]ccc23)c1.
What is the InChIKey of N-[3-[[2-[4-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is DJBCVGGTKGCEKX-UHFFFAOYSA-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).
What are the key properties of N-[3-[[2-[4-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[4-[(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-[(1-methylsulfonylpyrrolidin-3-yl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118060446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).