1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

C28H26N6O2S — CID 42874865

IUPAC1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc(Cc2nc(N3CCN(C(=O)Cc4cccs4)CC3)c3c(-c4cccnc4)noc3n2)cc1
InChIInChI=1S/C28H26N6O2S/c1-19-6-8-20(9-7-19)16-23-30-27(25-26(32-36-28(25)31-23)21-4-2-10-29-18-21)34-13-11-33(12-14-34)24(35)17-22-5-3-15-37-22/h2-10,15,18H,11-14,16-17H2,1H3
InChIKeyUBRPNBUNOQZKBD-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.53
Rot. Bonds6

About 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 42874865) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID42874865
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC Name1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc(Cc2nc(N3CCN(C(=O)Cc4cccs4)CC3)c3c(-c4cccnc4)noc3n2)cc1
InChIInChI=1S/C28H26N6O2S/c1-19-6-8-20(9-7-19)16-23-30-27(25-26(32-36-28(25)31-23)21-4-2-10-29-18-21)34-13-11-33(12-14-34)24(35)17-22-5-3-15-37-22/h2-10,15,18H,11-14,16-17H2,1H3
InChIKeyUBRPNBUNOQZKBD-UHFFFAOYSA-N
XLogP4.53
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

3,5-Dimethyl-4-[(3-methyl-2-thienyl)-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011490
5-methyl-3-phenyl-N-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)-1,2-oxazole-4-carboxamide
CID 44528630
5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 95799418
(2S)-1-N-[7-(5-methyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596602
(2S)-1-N-[7-(5-ethyl-1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596686
(2S)-1-N-[7-(1,2-oxazol-3-yl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596690
[3-[5-Methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 45166270
3-Methyl-5-[4-(5-methylthiophen-2-yl)-2-thiomorpholin-4-ylpyrimidin-5-yl]-1,2-oxazole
CID 69088097
1-[3-(4-Fluorophenyl)-[1,2]oxazolo[5,4-D]pyrimidin-4-YL]-4-(pyridin-2-YL)piperazine
CID 20922544
4-[5-(3-Methyl-1,2-oxazol-5-yl)-4-(3-methylthiophen-2-yl)pyrimidin-2-yl]piperazin-2-one
CID 92417602
3-Methyl-5-[2-(4-methylpiperazin-1-yl)-4-(5-methylthiophen-2-yl)pyrimidin-5-yl]-1,2-oxazole
CID 95799411
5-[2-(4-Ethylpiperazin-1-yl)-4-(5-methylthiophen-2-yl)pyrimidin-5-yl]-3-methyl-1,2-oxazole
CID 95799412

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 42874865) is 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is Cc1ccc(Cc2nc(N3CCN(C(=O)Cc4cccs4)CC3)c3c(-c4cccnc4)noc3n2)cc1.
What is the InChIKey of 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is UBRPNBUNOQZKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-19-6-8-20(9-7-19)16-23-30-27(25-26(32-36-28(25)31-23)21-4-2-10-29-18-21)34-13-11-33(12-14-34)24(35)17-22-5-3-15-37-22/h2-10,15,18H,11-14,16-17H2,1H3.
What are the key properties of 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 510.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 42874865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).