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

C32H33N5O2 — CID 46076795

IUPAC[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
SMILESCCCCc1nc(N2CCCN(C(=O)c3ccc(C)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C32H33N5O2/c1-3-4-10-27-33-30(36-17-7-18-37(20-19-36)32(38)24-13-11-22(2)12-14-24)28-29(35-39-31(28)34-27)26-16-15-23-8-5-6-9-25(23)21-26/h5-6,8-9,11-16,21H,3-4,7,10,17-20H2,1-2H3
InChIKeyAVIGLVQJKMAJTJ-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.44
Rot. Bonds6

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

[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone (PubChem CID 46076795) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 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]-(4-methylphenyl)methanone.

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]-(4-methylphenyl)methanone
PubChem CID46076795
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
SMILESCCCCc1nc(N2CCCN(C(=O)c3ccc(C)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C32H33N5O2/c1-3-4-10-27-33-30(36-17-7-18-37(20-19-36)32(38)24-13-11-22(2)12-14-24)28-29(35-39-31(28)34-27)26-16-15-23-8-5-6-9-25(23)21-26/h5-6,8-9,11-16,21H,3-4,7,10,17-20H2,1-2H3
InChIKeyAVIGLVQJKMAJTJ-UHFFFAOYSA-N
XLogP6.44
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.44
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]-cyclobutylmethanone
CID 42875002
[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42874871
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-[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-[(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
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
(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874921
[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46076674
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 46076920
[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46076487
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
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

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]-(4-methylphenyl)methanone?
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]-(4-methylphenyl)methanone (CID 46076795) is [4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone.
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]-(4-methylphenyl)methanone?
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]-(4-methylphenyl)methanone is CCCCc1nc(N2CCCN(C(=O)c3ccc(C)cc3)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]-(4-methylphenyl)methanone?
The InChIKey is AVIGLVQJKMAJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-3-4-10-27-33-30(36-17-7-18-37(20-19-36)32(38)24-13-11-22(2)12-14-24)28-29(35-39-31(28)34-27)26-16-15-23-8-5-6-9-25(23)21-26/h5-6,8-9,11-16,21H,3-4,7,10,17-20H2,1-2H3.
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]-(4-methylphenyl)methanone?
[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone has a molecular weight of 519.65 g/mol, XLogP of 6.44, 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]-(4-methylphenyl)methanone is sourced from PubChem (CID 46076795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).