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

C20H22N4O3 — CID 16662748

IUPACmethyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
InChIInChI=1S/C20H22N4O3/c1-13-4-6-14(7-5-13)17-15(8-9-16(26)27-2)24(10-3-11-25)20-18(17)19(21)22-12-23-20/h4-9,12,25H,3,10-11H2,1-2H3,(H2,21,22,23)/b9-8+
InChIKeySUWNTOBZXIAHKB-CMDGGOBGSA-N
MW366.42 g/mol
LogP2.56
Rot. Bonds6

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

methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate (PubChem CID 16662748) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate
PubChem CID16662748
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
InChIInChI=1S/C20H22N4O3/c1-13-4-6-14(7-5-13)17-15(8-9-16(26)27-2)24(10-3-11-25)20-18(17)19(21)22-12-23-20/h4-9,12,25H,3,10-11H2,1-2H3,(H2,21,22,23)/b9-8+
InChIKeySUWNTOBZXIAHKB-CMDGGOBGSA-N
XLogP2.56
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate (CID 16662748) is methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-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]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate is COC(=O)/C=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]prop-2-enoate?
The InChIKey is SUWNTOBZXIAHKB-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-4-6-14(7-5-13)17-15(8-9-16(26)27-2)24(10-3-11-25)20-18(17)19(21)22-12-23-20/h4-9,12,25H,3,10-11H2,1-2H3,(H2,21,22,23)/b9-8+.
What are the key properties of methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate?
methyl (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]prop-2-enoate is sourced from PubChem (CID 16662748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).