4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide

C33H29N7O2 — CID 46076877

IUPAC4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCc1ccc(Cc2nc(N3CCN(C(=O)Nc4cccc5ccccc45)CC3)c3c(-c4cccnc4)noc3n2)cc1
InChIInChI=1S/C33H29N7O2/c1-22-11-13-23(14-12-22)20-28-36-31(29-30(38-42-32(29)37-28)25-8-5-15-34-21-25)39-16-18-40(19-17-39)33(41)35-27-10-4-7-24-6-2-3-9-26(24)27/h2-15,21H,16-20H2,1H3,(H,35,41)
InChIKeyRFMJRBWIIRMRKT-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.09
Rot. Bonds5

About 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide

4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 46076877) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID46076877
Molecular FormulaC33H29N7O2
Molecular Weight555.64 g/mol
Exact Mass555.24
IUPAC Name4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESCc1ccc(Cc2nc(N3CCN(C(=O)Nc4cccc5ccccc45)CC3)c3c(-c4cccnc4)noc3n2)cc1
InChIInChI=1S/C33H29N7O2/c1-22-11-13-23(14-12-22)20-28-36-31(29-30(38-42-32(29)37-28)25-8-5-15-34-21-25)39-16-18-40(19-17-39)33(41)35-27-10-4-7-24-6-2-3-9-26(24)27/h2-15,21H,16-20H2,1H3,(H,35,41)
InChIKeyRFMJRBWIIRMRKT-UHFFFAOYSA-N
XLogP6.09
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42875050
2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46076442
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 42874931
N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 46076832
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
[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-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 46076940
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 46076596
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42874951
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 46076336
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
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
CID 42874835

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 46076877) is 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide is Cc1ccc(Cc2nc(N3CCN(C(=O)Nc4cccc5ccccc45)CC3)c3c(-c4cccnc4)noc3n2)cc1.
What is the InChIKey of 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is RFMJRBWIIRMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-22-11-13-23(14-12-22)20-28-36-31(29-30(38-42-32(29)37-28)25-8-5-15-34-21-25)39-16-18-40(19-17-39)33(41)35-27-10-4-7-24-6-2-3-9-26(24)27/h2-15,21H,16-20H2,1H3,(H,35,41).
What are the key properties of 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide?
4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 46076877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).