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

C33H37N7O5 — CID 118060522

IUPAC[2-[4-[(1-acetylpyrrolidin-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(NC4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C33H37N7O5/c1-6-28(42)35-24-8-7-9-26(18-24)45-30-27-15-17-40(20-44-31(43)33(3,4)5)29(27)37-32(38-30)36-23-12-10-22(11-13-23)34-25-14-16-39(19-25)21(2)41/h6-13,15,17-18,25,34H,1,14,16,19-20H2,2-5H3,(H,35,42)(H,36,37,38)
InChIKeyQDZMMHNJLAMZMR-UHFFFAOYSA-N
MW611.70 g/mol
LogP5.67
Rot. Bonds10

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

[2-[4-[(1-acetylpyrrolidin-3-yl)amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 118060522) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is [2-[4-[(1-acetylpyrrolidin-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-[(1-acetylpyrrolidin-3-yl)amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID118060522
Molecular FormulaC33H37N7O5
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name[2-[4-[(1-acetylpyrrolidin-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(NC4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C33H37N7O5/c1-6-28(42)35-24-8-7-9-26(18-24)45-30-27-15-17-40(20-44-31(43)33(3,4)5)29(27)37-32(38-30)36-23-12-10-22(11-13-23)34-25-14-16-39(19-25)21(2)41/h6-13,15,17-18,25,34H,1,14,16,19-20H2,2-5H3,(H,35,42)(H,36,37,38)
InChIKeyQDZMMHNJLAMZMR-UHFFFAOYSA-N
XLogP5.67
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1-acetylpyrrolidin-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-[(1-acetylpyrrolidin-3-yl)amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 118060522) is [2-[4-[(1-acetylpyrrolidin-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-[(1-acetylpyrrolidin-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-[(1-acetylpyrrolidin-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(NC4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.
What is the InChIKey of [2-[4-[(1-acetylpyrrolidin-3-yl)amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QDZMMHNJLAMZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-6-28(42)35-24-8-7-9-26(18-24)45-30-27-15-17-40(20-44-31(43)33(3,4)5)29(27)37-32(38-30)36-23-12-10-22(11-13-23)34-25-14-16-39(19-25)21(2)41/h6-13,15,17-18,25,34H,1,14,16,19-20H2,2-5H3,(H,35,42)(H,36,37,38).
What are the key properties of [2-[4-[(1-acetylpyrrolidin-3-yl)amino]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[2-[4-[(1-acetylpyrrolidin-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 611.70 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(1-acetylpyrrolidin-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 118060522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).