tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate

C24H27N5O3 — CID 52938516

IUPACtert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+
InChIKeyIEUOMYJAIZIKES-SFQUDFHCSA-N
MW433.51 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate

tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate (PubChem CID 52938516) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate
PubChem CID52938516
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Nametert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+
InChIKeyIEUOMYJAIZIKES-SFQUDFHCSA-N
XLogP3.62
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate (CID 52938516) is tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate is Cc1ccc(-c2c(/C=C(\C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate?
The InChIKey is IEUOMYJAIZIKES-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,12,14,30H,5,10-11H2,1-4H3,(H2,26,27,28)/b17-12+.
What are the key properties of tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate?
tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate has a molecular weight of 433.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 52938516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).