4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol

C23H23F2N5O2 — CID 137030187

IUPAC4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESCC(C)(C)NC(O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1
InChIInChI=1S/C23H23F2N5O2/c1-23(2,3)30-21(31)12-7-8-18(26-10-12)29-16-9-15(19-13(24)5-4-6-14(19)25)28-17-11-27-22(32)20(16)17/h4-11,21,27,30-32H,1-3H3,(H,26,29)
InChIKeyYLQUQMANWSZQEZ-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.73
Rot. Bonds5

About 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol

4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137030187) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137030187
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESCC(C)(C)NC(O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1
InChIInChI=1S/C23H23F2N5O2/c1-23(2,3)30-21(31)12-7-8-18(26-10-12)29-16-9-15(19-13(24)5-4-6-14(19)25)28-17-11-27-22(32)20(16)17/h4-11,21,27,30-32H,1-3H3,(H,26,29)
InChIKeyYLQUQMANWSZQEZ-UHFFFAOYSA-N
XLogP4.73
TPSA106.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-({4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}amino)butan-1-ol
CID 10872508
3-[(E)-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indazol-6-ylidene]methyl]-1H-indol-2-ol
CID 135985503
3-[(E)-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol
CID 135988927
3-[C-methyl-N-(5-morpholin-4-yl-2-pyridinyl)carbonimidoyl]-5-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-2-ol
CID 146462838
3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol
CID 118723172
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
1-[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-2,2-dimethylpropan-1-ol
CID 59548435
US11420970, Example 215
CID 156073464
US11420970, Example 144
CID 164850536

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol (CID 137030187) is 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol is CC(C)(C)NC(O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1.
What is the InChIKey of 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is YLQUQMANWSZQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-23(2,3)30-21(31)12-7-8-18(26-10-12)29-16-9-15(19-13(24)5-4-6-14(19)25)28-17-11-27-22(32)20(16)17/h4-11,21,27,30-32H,1-3H3,(H,26,29).
What are the key properties of 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 439.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137030187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).