2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

C21H20F2N6O2 — CID 137046217

IUPAC2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCCNC(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cn1
InChIInChI=1S/C21H20F2N6O2/c1-2-24-16(30)8-11-6-7-12(9-25-11)27-20-18-15(10-26-21(18)31)28-19(29-20)17-13(22)4-3-5-14(17)23/h3-7,9-10,16,24,26,30-31H,2,8H2,1H3,(H,27,28,29)
InChIKeyOIYSONQFFWOZQG-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.22
Rot. Bonds7

About 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137046217) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137046217
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC Name2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCCNC(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cn1
InChIInChI=1S/C21H20F2N6O2/c1-2-24-16(30)8-11-6-7-12(9-25-11)27-20-18-15(10-26-21(18)31)28-19(29-20)17-13(22)4-3-5-14(17)23/h3-7,9-10,16,24,26,30-31H,2,8H2,1H3,(H,27,28,29)
InChIKeyOIYSONQFFWOZQG-UHFFFAOYSA-N
XLogP3.22
TPSA118.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-{5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol
CID 6538769
4-Pyrimidin-5-yl-2-[4,4,4-trifluoro-3-hydroxy-1,1-dimethyl-3-(1h-pyrrolo[2,3-c]pyridin-2-ylmethyl)butyl]phenol
CID 11282486
3-{7-[1-(4-fluorobenzyl)piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl}phenol
CID 42632992
3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42635321
[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]methanol
CID 42635322
3-[(E)-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-6-ylidene]methyl]-1H-indol-2-ol
CID 135985503
2,6-Difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol
CID 164611094
1-ethyl-3-(3-nitroso-1H-indol-2-yl)pyrrolo[2,3-b]pyridin-2-ol
CID 136149817
2-(6-(6-methoxypyridin-3-ylamino)-5-(2-methyl-9H-purin-6-yl)pyridin-3-yl)ethanol
CID 49786096
(6-(6-methoxypyridin-3-ylamino)-5-(2-methyl-9H-purin-6-yl)pyridin-3-yl)methanol
CID 49786097
(1S)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol
CID 59548181
(1R)-1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol
CID 59548203

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 137046217) is 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is CCNC(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cn1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is OIYSONQFFWOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-2-24-16(30)8-11-6-7-12(9-25-11)27-20-18-15(10-26-21(18)31)28-19(29-20)17-13(22)4-3-5-14(17)23/h3-7,9-10,16,24,26,30-31H,2,8H2,1H3,(H,27,28,29).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 426.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137046217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).