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

C21H21N5O3 — CID 52938515

IUPACmethyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
InChIInChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h4-7,10,12,27H,3,8-9H2,1-2H3,(H2,23,24,25)/b15-10+
InChIKeyGDXHZXJALWQIPQ-XNTDXEJSSA-N
MW391.43 g/mol
LogP2.45
Rot. Bonds6

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

methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate (PubChem CID 52938515) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate
PubChem CID52938515
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
InChIInChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h4-7,10,12,27H,3,8-9H2,1-2H3,(H2,23,24,25)/b15-10+
InChIKeyGDXHZXJALWQIPQ-XNTDXEJSSA-N
XLogP2.45
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.45
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 methyl (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 methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate (CID 52938515) is methyl (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 methyl (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 methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO.
What is the InChIKey of methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate?
The InChIKey is GDXHZXJALWQIPQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h4-7,10,12,27H,3,8-9H2,1-2H3,(H2,23,24,25)/b15-10+.
What are the key properties of methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate?
methyl (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 391.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 52938515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).