methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate

C20H23N5O3 — CID 11740563

IUPACmethyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C20H23N5O3/c1-28-17(27)11-24-7-5-14(6-8-24)25-10-16(13-3-2-4-15(26)9-13)18-19(21)22-12-23-20(18)25/h2-4,9-10,12,14,26H,5-8,11H2,1H3,(H2,21,22,23)
InChIKeyHKBVCGJVIFGBEX-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate

methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate (PubChem CID 11740563) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate
PubChem CID11740563
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Namemethyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C20H23N5O3/c1-28-17(27)11-24-7-5-14(6-8-24)25-10-16(13-3-2-4-15(26)9-13)18-19(21)22-12-23-20(18)25/h2-4,9-10,12,14,26H,5-8,11H2,1H3,(H2,21,22,23)
InChIKeyHKBVCGJVIFGBEX-UHFFFAOYSA-N
XLogP2.20
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate with MolForge

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Related Compounds

Cgp-77675
CID 5311381
2-(4-(4-amino-5-(3-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl)acetamide
CID 15858664
3-(4-amino-7-(1-(2-hydroxyethyl)piperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 18792861
3-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 44381237
3-[4-Amino-7-[2-[2-(dimethylamino)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 44565877
1-[4-[3-[4-Amino-5-(2-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 164616912
7-cyclopentyl-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10267270
3-{4-Amino-7-[1-hydroxymethyl-2-(4-methoxy-phenyl)-ethyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-phenol
CID 10430484
Phenol, 3-[4-amino-7-(1-methylethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-
CID 11230964
5-(3-Methoxyphenyl)-7-phenyl-4-aminopyrrolo[2,3-d]pyrimidine
CID 15858662
2-(4-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl)acetamide
CID 15858665
3-(4-Amino-7-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenol
CID 15858666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate (CID 11740563) is methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate is COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate?
The InChIKey is HKBVCGJVIFGBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-28-17(27)11-24-7-5-14(6-8-24)25-10-16(13-3-2-4-15(26)9-13)18-19(21)22-12-23-20(18)25/h2-4,9-10,12,14,26H,5-8,11H2,1H3,(H2,21,22,23).
What are the key properties of methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate?
methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate has a molecular weight of 381.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 11740563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).