[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C32H37N7O6S — CID 118060807

IUPAC[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C32H37N7O6S/c1-6-27(40)34-23-8-7-9-25(18-23)45-29-26-15-16-38(20-44-30(41)32(2,3)4)28(26)36-31(37-29)35-22-12-10-21(11-13-22)33-24-14-17-39(19-24)46(5,42)43/h6-13,15-16,18,24,33H,1,14,17,19-20H2,2-5H3,(H,34,40)(H,35,36,37)/t24-/m0/s1
InChIKeyDXNJXBFOHNFWTE-DEOSSOPVSA-N
MW647.76 g/mol
LogP5.08
Rot. Bonds11

About [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 118060807) has the molecular formula C32H37N7O6S and a molecular weight of 647.76 g/mol. Its IUPAC name is [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID118060807
Molecular FormulaC32H37N7O6S
Molecular Weight647.76 g/mol
Exact Mass647.25
IUPAC Name[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C32H37N7O6S/c1-6-27(40)34-23-8-7-9-25(18-23)45-29-26-15-16-38(20-44-30(41)32(2,3)4)28(26)36-31(37-29)35-22-12-10-21(11-13-22)33-24-14-17-39(19-24)46(5,42)43/h6-13,15-16,18,24,33H,1,14,17,19-20H2,2-5H3,(H,34,40)(H,35,36,37)/t24-/m0/s1
InChIKeyDXNJXBFOHNFWTE-DEOSSOPVSA-N
XLogP5.08
TPSA156.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

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CID 164625392
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CID 72724728
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CID 130327597

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 118060807) is [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.
What is the InChIKey of [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DXNJXBFOHNFWTE-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H37N7O6S/c1-6-27(40)34-23-8-7-9-25(18-23)45-29-26-15-16-38(20-44-30(41)32(2,3)4)28(26)36-31(37-29)35-22-12-10-21(11-13-22)33-24-14-17-39(19-24)46(5,42)43/h6-13,15-16,18,24,33H,1,14,17,19-20H2,2-5H3,(H,34,40)(H,35,36,37)/t24-/m0/s1.
What are the key properties of [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 647.76 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118060807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).