methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate

C21H21N5O3 — CID 139033299

IUPACmethyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
SMILESCOC(=O)C(C#N)Cc1c(-c2ccc(C)cc2)c2c(N)ncnc2n1/C=C/CO
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/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+
InChIKeyZJERBAYUHUAUBE-FPYGCLRLSA-N
MW391.43 g/mol
LogP2.31
Rot. Bonds6

About methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate

methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate (PubChem CID 139033299) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
PubChem CID139033299
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
SMILESCOC(=O)C(C#N)Cc1c(-c2ccc(C)cc2)c2c(N)ncnc2n1/C=C/CO
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/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+
InChIKeyZJERBAYUHUAUBE-FPYGCLRLSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate?
The IUPAC name of methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate (CID 139033299) is methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate.
What is the SMILES notation for methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate?
The canonical SMILES for methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate is COC(=O)C(C#N)Cc1c(-c2ccc(C)cc2)c2c(N)ncnc2n1/C=C/CO.
What is the InChIKey of methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate?
The InChIKey is ZJERBAYUHUAUBE-FPYGCLRLSA-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/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+.
What are the key properties of methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate?
methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate has a molecular weight of 391.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate is sourced from PubChem (CID 139033299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).