[4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

C19H16BrN5O2 — CID 659580

IUPAC[4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1
InChIInChI=1S/C19H16BrN5O2/c20-12-3-4-14-13(10-12)16-17(23-14)18(22-11-21-16)24-5-7-25(8-6-24)19(26)15-2-1-9-27-15/h1-4,9-11,23H,5-8H2
InChIKeyYMXKKZXNMOGQGM-UHFFFAOYSA-N
MW426.27 g/mol
LogP3.43
Rot. Bonds2

About [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 659580) has the molecular formula C19H16BrN5O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID659580
Molecular FormulaC19H16BrN5O2
Molecular Weight426.27 g/mol
Exact Mass425.05
IUPAC Name[4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1
InChIInChI=1S/C19H16BrN5O2/c20-12-3-4-14-13(10-12)16-17(23-14)18(22-11-21-16)24-5-7-25(8-6-24)19(26)15-2-1-9-27-15/h1-4,9-11,23H,5-8H2
InChIKeyYMXKKZXNMOGQGM-UHFFFAOYSA-N
XLogP3.43
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone (CID 659580) is [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccc(Br)cc23)CC1.
What is the InChIKey of [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is YMXKKZXNMOGQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2/c20-12-3-4-14-13(10-12)16-17(23-14)18(22-11-21-16)24-5-7-25(8-6-24)19(26)15-2-1-9-27-15/h1-4,9-11,23H,5-8H2.
What are the key properties of [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 426.27 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 659580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).