8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

C15H15F2N5O — CID 57396299

IUPAC8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(N)nc3c2oc2ccc(F)c(F)c23)CC1
InChIInChI=1S/C15H15F2N5O/c1-21-4-6-22(7-5-21)14-13-12(19-15(18)20-14)10-9(23-13)3-2-8(16)11(10)17/h2-3H,4-7H2,1H3,(H2,18,19,20)
InChIKeyRDJXOPPGJBPNKW-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.99
Rot. Bonds1

About 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (PubChem CID 57396299) has the molecular formula C15H15F2N5O and a molecular weight of 319.32 g/mol. Its IUPAC name is 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
PubChem CID57396299
Molecular FormulaC15H15F2N5O
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(N)nc3c2oc2ccc(F)c(F)c23)CC1
InChIInChI=1S/C15H15F2N5O/c1-21-4-6-22(7-5-21)14-13-12(19-15(18)20-14)10-9(23-13)3-2-8(16)11(10)17/h2-3H,4-7H2,1H3,(H2,18,19,20)
InChIKeyRDJXOPPGJBPNKW-UHFFFAOYSA-N
XLogP1.99
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The IUPAC name of 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (CID 57396299) is 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is CN1CCN(c2nc(N)nc3c2oc2ccc(F)c(F)c23)CC1.
What is the InChIKey of 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The InChIKey is RDJXOPPGJBPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O/c1-21-4-6-22(7-5-21)14-13-12(19-15(18)20-14)10-9(23-13)3-2-8(16)11(10)17/h2-3H,4-7H2,1H3,(H2,18,19,20).
What are the key properties of 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine has a molecular weight of 319.32 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 57396299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).