[4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone

C21H17BrN4O2 — CID 68922214

IUPAC[4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC(c2ncc3oc4ccc(Br)cc4c3n2)CC1
InChIInChI=1S/C21H17BrN4O2/c22-15-1-2-17-16(11-15)19-18(28-17)12-24-20(25-19)13-5-9-26(10-6-13)21(27)14-3-7-23-8-4-14/h1-4,7-8,11-13H,5-6,9-10H2
InChIKeyRTLZYOHQOIQLLS-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.55
Rot. Bonds2

About [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone

[4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 68922214) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
PubChem CID68922214
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name[4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC(c2ncc3oc4ccc(Br)cc4c3n2)CC1
InChIInChI=1S/C21H17BrN4O2/c22-15-1-2-17-16(11-15)19-18(28-17)12-24-20(25-19)13-5-9-26(10-6-13)21(27)14-3-7-23-8-4-14/h1-4,7-8,11-13H,5-6,9-10H2
InChIKeyRTLZYOHQOIQLLS-UHFFFAOYSA-N
XLogP4.55
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone (CID 68922214) is [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC(c2ncc3oc4ccc(Br)cc4c3n2)CC1.
What is the InChIKey of [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is RTLZYOHQOIQLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c22-15-1-2-17-16(11-15)19-18(28-17)12-24-20(25-19)13-5-9-26(10-6-13)21(27)14-3-7-23-8-4-14/h1-4,7-8,11-13H,5-6,9-10H2.
What are the key properties of [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone?
[4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 437.30 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-bromo-[1]benzofuro[3,2-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 68922214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).