[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone

C29H33N5O2 — CID 42875002

IUPAC[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESCCCCc1nc(N2CCCN(C(=O)C3CCC3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C29H33N5O2/c1-2-3-12-24-30-27(33-15-7-16-34(18-17-33)29(35)21-10-6-11-21)25-26(32-36-28(25)31-24)23-14-13-20-8-4-5-9-22(20)19-23/h4-5,8-9,13-14,19,21H,2-3,6-7,10-12,15-18H2,1H3
InChIKeyRPKWTZILZZSHRC-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.62
Rot. Bonds6

About [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone

[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone (PubChem CID 42875002) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone
PubChem CID42875002
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESCCCCc1nc(N2CCCN(C(=O)C3CCC3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C29H33N5O2/c1-2-3-12-24-30-27(33-15-7-16-34(18-17-33)29(35)21-10-6-11-21)25-26(32-36-28(25)31-24)23-14-13-20-8-4-5-9-22(20)19-23/h4-5,8-9,13-14,19,21H,2-3,6-7,10-12,15-18H2,1H3
InChIKeyRPKWTZILZZSHRC-UHFFFAOYSA-N
XLogP5.62
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 46076795
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 46076920
N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 42875084
3-cyclopentyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 46076772
1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874924
[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42874871
[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
(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
2,2-dimethyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42874891
[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42874997
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42874951

Frequently Asked Questions

What is the IUPAC name of [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone (CID 42875002) is [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone is CCCCc1nc(N2CCCN(C(=O)C3CCC3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1.
What is the InChIKey of [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The InChIKey is RPKWTZILZZSHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-2-3-12-24-30-27(33-15-7-16-34(18-17-33)29(35)21-10-6-11-21)25-26(32-36-28(25)31-24)23-14-13-20-8-4-5-9-22(20)19-23/h4-5,8-9,13-14,19,21H,2-3,6-7,10-12,15-18H2,1H3.
What are the key properties of [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone has a molecular weight of 483.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 42875002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).