1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C27H33FN8O — CID 139434619

IUPAC1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)F)n1
InChIInChI=1S/C27H33FN8O/c1-18(2)35-25(37)21-17-29-26(30-19-9-11-20(12-10-19)34-15-13-33(5)14-16-34)32-24(21)36(35)23-8-6-7-22(31-23)27(3,4)28/h6-12,17-18H,13-16H2,1-5H3,(H,29,30,32)
InChIKeyXDUMWKMZNQAGRY-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.26
Rot. Bonds6

About 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139434619) has the molecular formula C27H33FN8O and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139434619
Molecular FormulaC27H33FN8O
Molecular Weight504.61 g/mol
Exact Mass504.28
IUPAC Name1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)F)n1
InChIInChI=1S/C27H33FN8O/c1-18(2)35-25(37)21-17-29-26(30-19-9-11-20(12-10-19)34-15-13-33(5)14-16-34)32-24(21)36(35)23-8-6-7-22(31-23)27(3,4)28/h6-12,17-18H,13-16H2,1-5H3,(H,29,30,32)
InChIKeyXDUMWKMZNQAGRY-UHFFFAOYSA-N
XLogP4.26
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 139434619) is 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)F)n1.
What is the InChIKey of 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is XDUMWKMZNQAGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O/c1-18(2)35-25(37)21-17-29-26(30-19-9-11-20(12-10-19)34-15-13-33(5)14-16-34)32-24(21)36(35)23-8-6-7-22(31-23)27(3,4)28/h6-12,17-18H,13-16H2,1-5H3,(H,29,30,32).
What are the key properties of 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 504.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139434619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).