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

C22H21F2N5O — CID 137032065

IUPAC4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESCC(C)(C)Nc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1
InChIInChI=1S/C22H21F2N5O/c1-22(2,3)29-12-7-8-18(25-10-12)28-16-9-15(19-13(23)5-4-6-14(19)24)27-17-11-26-21(30)20(16)17/h4-11,26,29-30H,1-3H3,(H,25,28)
InChIKeyBQQWWLPSGZJIJY-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.56
Rot. Bonds4

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

4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137032065) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137032065
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESCC(C)(C)Nc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1
InChIInChI=1S/C22H21F2N5O/c1-22(2,3)29-12-7-8-18(25-10-12)28-16-9-15(19-13(23)5-4-6-14(19)24)27-17-11-26-21(30)20(16)17/h4-11,26,29-30H,1-3H3,(H,25,28)
InChIKeyBQQWWLPSGZJIJY-UHFFFAOYSA-N
XLogP5.56
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

RP107
CID 448912
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 28
CID 135434952
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 11
CID 135434951
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 33
CID 135434953
1-[3-(diethylamino)propylamino]-4-methyl-5H-pyrido[4,3-b]indol-8-ol
CID 183279
5H-Pyrido(4,3-b)indol-8-ol, 1-((3-(dimethylamino)propyl)amino)-4-methyl-
CID 183280
1-[2-(Diethylamino)ethylamino]-4,5-dimethylpyrido[4,3-b]indol-8-ol
CID 183296
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
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-6-ylmethyl)pentan-2-yl]phenol
CID 60026592
5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-6-ylmethyl)pentan-2-yl]phenol
CID 60026772
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol (CID 137032065) is 4-[[5-(tert-butylamino)-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)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol is CC(C)(C)Nc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)nc1.
What is the InChIKey of 4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is BQQWWLPSGZJIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-22(2,3)29-12-7-8-18(25-10-12)28-16-9-15(19-13(23)5-4-6-14(19)24)27-17-11-26-21(30)20(16)17/h4-11,26,29-30H,1-3H3,(H,25,28).
What are the key properties of 4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 409.44 g/mol, XLogP of 5.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(tert-butylamino)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137032065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).