4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol

C26H28F2N6O — CID 137160920

IUPAC4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESCC(C)(C)N1CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)nc2)CC1
InChIInChI=1S/C26H28F2N6O/c1-26(2,3)34-11-9-33(10-12-34)16-7-8-22(29-14-16)32-20-13-19(23-17(27)5-4-6-18(23)28)31-21-15-30-25(35)24(20)21/h4-8,13-15,30,35H,9-12H2,1-3H3,(H,29,32)
InChIKeyPPFQSWDLSISCIF-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.27
Rot. Bonds4

About 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol

4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137160920) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137160920
Molecular FormulaC26H28F2N6O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
SMILESCC(C)(C)N1CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)nc2)CC1
InChIInChI=1S/C26H28F2N6O/c1-26(2,3)34-11-9-33(10-12-34)16-7-8-22(29-14-16)32-20-13-19(23-17(27)5-4-6-18(23)28)31-21-15-30-25(35)24(20)21/h4-8,13-15,30,35H,9-12H2,1-3H3,(H,29,32)
InChIKeyPPFQSWDLSISCIF-UHFFFAOYSA-N
XLogP5.27
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol (CID 137160920) is 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol is CC(C)(C)N1CCN(c2ccc(Nc3cc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)nc2)CC1.
What is the InChIKey of 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is PPFQSWDLSISCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-26(2,3)34-11-9-33(10-12-34)16-7-8-22(29-14-16)32-20-13-19(23-17(27)5-4-6-18(23)28)31-21-15-30-25(35)24(20)21/h4-8,13-15,30,35H,9-12H2,1-3H3,(H,29,32).
What are the key properties of 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol?
4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 478.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137160920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).