2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol

C25H26F2N6O3 — CID 137036954

IUPAC2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCOC(C)=CC(OC)=C(C)Cn1cc2nc(-c3c(F)cccc3F)nc(Nc3cnn(C)c3)c2c1O
InChIInChI=1S/C25H26F2N6O3/c1-14(20(36-5)9-15(2)35-4)11-33-13-19-22(25(33)34)24(29-16-10-28-32(3)12-16)31-23(30-19)21-17(26)7-6-8-18(21)27/h6-10,12-13,34H,11H2,1-5H3,(H,29,30,31)
InChIKeyGSADBSMHTKKAKD-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.03
Rot. Bonds8

About 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol

2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137036954) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137036954
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCOC(C)=CC(OC)=C(C)Cn1cc2nc(-c3c(F)cccc3F)nc(Nc3cnn(C)c3)c2c1O
InChIInChI=1S/C25H26F2N6O3/c1-14(20(36-5)9-15(2)35-4)11-33-13-19-22(25(33)34)24(29-16-10-28-32(3)12-16)31-23(30-19)21-17(26)7-6-8-18(21)27/h6-10,12-13,34H,11H2,1-5H3,(H,29,30,31)
InChIKeyGSADBSMHTKKAKD-UHFFFAOYSA-N
XLogP5.03
TPSA99.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22390490
(4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-yl}-methanol
CID 22390542
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440820
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-methoxyethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440821
US11014929, Example 14
CID 134326851
N-((3S,4S)-3-fluoro-piperidin-4-yl)-6-(7-methoxy-6-(1-methyl-1 H-pyrazol-4-yl)-imidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 163818545
6-(6-(1-(difluoromethyl)-1H-pyrazol-4-yl)-7-methoxyimidazo[1,2-a]-pyridin-3-yl)-N-((3S,4S)-4-fluoropyrrolidin-3-yl)-pyridin-2-amine
CID 166961605
1-(4-(7-methoxy-3-(6-(((3R,4S)-4-(trifluoro-methyl)pyrrolidin-3-yl)-amino)pyridin-2-yl)-imidazo[1,2-a]pyridin-6-yl)-1 H-pyrazol-1-yl)-2-methylpropan-2-ol
CID 166961617
1-(4-(3-(6-((4,4-difluoro-pyrrolidin-3-yl)amino)-pyridin-2-yl)-7-methoxy-imidazo[1,2-a]pyridin-6-yl)-1H-pyrazol-1-yl)-2-methylpropan-2-ol
CID 166961642
N-(4,4-difluoropyrrolidin-3-yl)-6-(7-methoxy-6-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 166961644
N-(4,4-difluoropyrrolidin-3-yl)-6-(7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-imidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 166961646
N-((3S,4S)-4-fluoro-pyrrolidin-3-yl)-6-(7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-imidazo[1,2-a]-pyridin-3-yl)pyridin-2-amine
CID 166961654

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol (CID 137036954) is 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol is COC(C)=CC(OC)=C(C)Cn1cc2nc(-c3c(F)cccc3F)nc(Nc3cnn(C)c3)c2c1O.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is GSADBSMHTKKAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-14(20(36-5)9-15(2)35-4)11-33-13-19-22(25(33)34)24(29-16-10-28-32(3)12-16)31-23(30-19)21-17(26)7-6-8-18(21)27/h6-10,12-13,34H,11H2,1-5H3,(H,29,30,31).
What are the key properties of 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol?
2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 496.52 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137036954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).