4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

C16H16F3N5O — CID 24826519

IUPAC4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2CCC[C@H](N)C2)c2oc3cccc(C(F)(F)F)c3c2n1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)9-4-1-5-10-11(9)12-13(25-10)14(23-15(21)22-12)24-6-2-3-8(20)7-24/h1,4-5,8H,2-3,6-7,20H2,(H2,21,22,23)/t8-/m0/s1
InChIKeyBNAXSGLGACVHDB-QMMMGPOBSA-N
MW351.33 g/mol
LogP2.90
Rot. Bonds1

About 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (PubChem CID 24826519) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
PubChem CID24826519
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2CCC[C@H](N)C2)c2oc3cccc(C(F)(F)F)c3c2n1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)9-4-1-5-10-11(9)12-13(25-10)14(23-15(21)22-12)24-6-2-3-8(20)7-24/h1,4-5,8H,2-3,6-7,20H2,(H2,21,22,23)/t8-/m0/s1
InChIKeyBNAXSGLGACVHDB-QMMMGPOBSA-N
XLogP2.90
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (CID 24826519) is 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is Nc1nc(N2CCC[C@H](N)C2)c2oc3cccc(C(F)(F)F)c3c2n1.
What is the InChIKey of 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The InChIKey is BNAXSGLGACVHDB-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)9-4-1-5-10-11(9)12-13(25-10)14(23-15(21)22-12)24-6-2-3-8(20)7-24/h1,4-5,8H,2-3,6-7,20H2,(H2,21,22,23)/t8-/m0/s1.
What are the key properties of 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine has a molecular weight of 351.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24826519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).