4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol

C23H26F2N6O2 — CID 164989990

IUPAC4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCCNC(O)C(C)(N)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(O)NC3)cc1
InChIInChI=1S/C23H26F2N6O2/c1-3-27-22(33)23(2,26)12-7-9-13(10-8-12)29-20-18-16(11-28-21(18)32)30-19(31-20)17-14(24)5-4-6-15(17)25/h4-10,21-22,27-28,32-33H,3,11,26H2,1-2H3,(H,29,30,31)
InChIKeyGSFHEUFDKPCRPZ-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.36
Rot. Bonds7

About 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol

4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 164989990) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID164989990
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCCNC(O)C(C)(N)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(O)NC3)cc1
InChIInChI=1S/C23H26F2N6O2/c1-3-27-22(33)23(2,26)12-7-9-13(10-8-12)29-20-18-16(11-28-21(18)32)30-19(31-20)17-14(24)5-4-6-15(17)25/h4-10,21-22,27-28,32-33H,3,11,26H2,1-2H3,(H,29,30,31)
InChIKeyGSFHEUFDKPCRPZ-UHFFFAOYSA-N
XLogP2.36
TPSA128.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol with MolForge

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Related Compounds

1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-ol
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[3-Methyl-1-phenyl-6-(4-piperazin-1-ylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanol
CID 58483597
US12011444, Example 21
CID 141524795
[2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]-1H-indol-3-yl]methanol
CID 177649491
[(4,6-dimethyl-2-pyridinyl)amino]-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazol-4-yl]methanol
CID 90908386
(3,4-Difluorophenyl)-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)anilino]methanol
CID 90960600
2-[3-[[6-(Propan-2-ylamino)-2-[6-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 117816383
1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
CID 118012101
2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 123271924
2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 123472318
6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 123764003
6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 123834719

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 164989990) is 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol is CCNC(O)C(C)(N)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(O)NC3)cc1.
What is the InChIKey of 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is GSFHEUFDKPCRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-3-27-22(33)23(2,26)12-7-9-13(10-8-12)29-20-18-16(11-28-21(18)32)30-19(31-20)17-14(24)5-4-6-15(17)25/h4-10,21-22,27-28,32-33H,3,11,26H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?
4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 456.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 164989990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).