2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol

C21H20N4O3 — CID 19597498

IUPAC2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C(CO)CO
InChIInChI=1S/C21H20N4O3/c22-20-19-18(10-25(15(11-26)12-27)21(19)24-13-23-20)14-6-8-17(9-7-14)28-16-4-2-1-3-5-16/h1-10,13,15,26-27H,11-12H2,(H2,22,23,24)
InChIKeyUTMVOXAVWLWLIX-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.00
Rot. Bonds6

About 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol

2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol (PubChem CID 19597498) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
PubChem CID19597498
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C(CO)CO
InChIInChI=1S/C21H20N4O3/c22-20-19-18(10-25(15(11-26)12-27)21(19)24-13-23-20)14-6-8-17(9-7-14)28-16-4-2-1-3-5-16/h1-10,13,15,26-27H,11-12H2,(H2,22,23,24)
InChIKeyUTMVOXAVWLWLIX-UHFFFAOYSA-N
XLogP3.00
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
(2R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-phenylethanol
CID 44565856
(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol
CID 101099197
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,3-dihydroxypropyl)acetamide
CID 22736196
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
CID 156857237
CID 156857237
N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 57235103
5-(4-phenoxyphenyl)-7-(pyrrolidin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 90001762
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol?
The IUPAC name of 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol (CID 19597498) is 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C(CO)CO.
What is the InChIKey of 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol?
The InChIKey is UTMVOXAVWLWLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-20-19-18(10-25(15(11-26)12-27)21(19)24-13-23-20)14-6-8-17(9-7-14)28-16-4-2-1-3-5-16/h1-10,13,15,26-27H,11-12H2,(H2,22,23,24).
What are the key properties of 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol?
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol has a molecular weight of 376.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol is sourced from PubChem (CID 19597498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).