N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

C15H16FN5O — CID 141392209

IUPACN-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(NF)nc3c2oc2ccccc23)CC1
InChIInChI=1S/C15H16FN5O/c1-20-6-8-21(9-7-20)14-13-12(17-15(18-14)19-16)10-4-2-3-5-11(10)22-13/h2-5H,6-9H2,1H3,(H,17,18,19)
InChIKeyMLSWHHVFUZYNQK-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.42
Rot. Bonds2

About N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (PubChem CID 141392209) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
PubChem CID141392209
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC NameN-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(NF)nc3c2oc2ccccc23)CC1
InChIInChI=1S/C15H16FN5O/c1-20-6-8-21(9-7-20)14-13-12(17-15(18-14)19-16)10-4-2-3-5-11(10)22-13/h2-5H,6-9H2,1H3,(H,17,18,19)
InChIKeyMLSWHHVFUZYNQK-UHFFFAOYSA-N
XLogP2.42
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (CID 141392209) is N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is CN1CCN(c2nc(NF)nc3c2oc2ccccc23)CC1.
What is the InChIKey of N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The InChIKey is MLSWHHVFUZYNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-20-6-8-21(9-7-20)14-13-12(17-15(18-14)19-16)10-4-2-3-5-11(10)22-13/h2-5H,6-9H2,1H3,(H,17,18,19).
What are the key properties of N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine has a molecular weight of 301.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 141392209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).