1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H27F3N8O3 — CID 139467085

IUPAC1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(C(F)(F)F)CO2
InChIInChI=1S/C27H27F3N8O3/c1-3-10-37-24(39)19-15-31-25(32-17-4-6-18(7-5-17)36-13-11-35(2)12-14-36)34-23(19)38(37)21-9-8-20-22(33-21)26(40,16-41-20)27(28,29)30/h3-9,15,40H,1,10-14,16H2,2H3,(H,31,32,34)
InChIKeyXORZNFBJOGBCKG-UHFFFAOYSA-N
MW568.56 g/mol
LogP2.80
Rot. Bonds6

About 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139467085) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139467085
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Name1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(C(F)(F)F)CO2
InChIInChI=1S/C27H27F3N8O3/c1-3-10-37-24(39)19-15-31-25(32-17-4-6-18(7-5-17)36-13-11-35(2)12-14-36)34-23(19)38(37)21-9-8-20-22(33-21)26(40,16-41-20)27(28,29)30/h3-9,15,40H,1,10-14,16H2,2H3,(H,31,32,34)
InChIKeyXORZNFBJOGBCKG-UHFFFAOYSA-N
XLogP2.80
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139467085) is 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(C(F)(F)F)CO2.
What is the InChIKey of 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is XORZNFBJOGBCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-3-10-37-24(39)19-15-31-25(32-17-4-6-18(7-5-17)36-13-11-35(2)12-14-36)34-23(19)38(37)21-9-8-20-22(33-21)26(40,16-41-20)27(28,29)30/h3-9,15,40H,1,10-14,16H2,2H3,(H,31,32,34).
What are the key properties of 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 568.56 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(trifluoromethyl)-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139467085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).