[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

C33H27N5O4 — CID 46076369

IUPAC[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2nc(Cc3ccccc3)nc3onc(-c4cccc(Oc5ccccc5)c4)c23)CC1
InChIInChI=1S/C33H27N5O4/c39-33(27-15-8-20-40-27)38-18-16-37(17-19-38)31-29-30(24-11-7-14-26(22-24)41-25-12-5-2-6-13-25)36-42-32(29)35-28(34-31)21-23-9-3-1-4-10-23/h1-15,20,22H,16-19,21H2
InChIKeyAPYMPLFHDRCVGV-UHFFFAOYSA-N
MW557.61 g/mol
LogP6.22
Rot. Bonds7

About [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 46076369) has the molecular formula C33H27N5O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID46076369
Molecular FormulaC33H27N5O4
Molecular Weight557.61 g/mol
Exact Mass557.21
IUPAC Name[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2nc(Cc3ccccc3)nc3onc(-c4cccc(Oc5ccccc5)c4)c23)CC1
InChIInChI=1S/C33H27N5O4/c39-33(27-15-8-20-40-27)38-18-16-37(17-19-38)31-29-30(24-11-7-14-26(22-24)41-25-12-5-2-6-13-25)36-42-32(29)35-28(34-31)21-23-9-3-1-4-10-23/h1-15,20,22H,16-19,21H2
InChIKeyAPYMPLFHDRCVGV-UHFFFAOYSA-N
XLogP6.22
TPSA97.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
CID 42874835
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42874951
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
CID 42874963
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 46076336
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 42874931
furan-2-yl-[4-[6-(furan-2-yl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]methanone
CID 19615775
[4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42875013
[4-[3-(3,5-difluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46359497
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874921
[4-(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91964872
(2-bromophenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42874814

Frequently Asked Questions

What is the IUPAC name of [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 46076369) is [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(c2nc(Cc3ccccc3)nc3onc(-c4cccc(Oc5ccccc5)c4)c23)CC1.
What is the InChIKey of [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is APYMPLFHDRCVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O4/c39-33(27-15-8-20-40-27)38-18-16-37(17-19-38)31-29-30(24-11-7-14-26(22-24)41-25-12-5-2-6-13-25)36-42-32(29)35-28(34-31)21-23-9-3-1-4-10-23/h1-15,20,22H,16-19,21H2.
What are the key properties of [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 557.61 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 46076369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).