2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone

C30H28N6O2S — CID 58236870

IUPAC2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone
SMILESNc1nc(-c2cccc(CC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C30H28N6O2S/c31-29-36-27(22-10-4-6-19(14-22)15-25(37)20-7-2-1-3-8-20)28(39-29)24-12-13-33-30(35-24)34-23-11-5-9-21(16-23)26-17-32-18-38-26/h4-6,9-14,16-18,20H,1-3,7-8,15H2,(H2,31,36)(H,33,34,35)
InChIKeyIBPVWIQUHWJKGR-UHFFFAOYSA-N
MW536.66 g/mol
LogP6.94
Rot. Bonds8

About 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone

2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone (PubChem CID 58236870) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone.

Molecular Properties

Compound Name2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone
PubChem CID58236870
Molecular FormulaC30H28N6O2S
Molecular Weight536.66 g/mol
Exact Mass536.20
IUPAC Name2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone
SMILESNc1nc(-c2cccc(CC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C30H28N6O2S/c31-29-36-27(22-10-4-6-19(14-22)15-25(37)20-7-2-1-3-8-20)28(39-29)24-12-13-33-30(35-24)34-23-11-5-9-21(16-23)26-17-32-18-38-26/h4-6,9-14,16-18,20H,1-3,7-8,15H2,(H2,31,36)(H,33,34,35)
InChIKeyIBPVWIQUHWJKGR-UHFFFAOYSA-N
XLogP6.94
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone with MolForge

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Related Compounds

N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide
CID 56600748
N-[4-(1,3-oxazol-5-yl)phenyl]-6-(1,3-thiazol-5-yl)quinazolin-4-amine
CID 118736905
N-[4-(1,3-oxazol-5-yl)phenyl]-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 137657033
4-{5-[3-(4-Thiophen-2-yl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118395006
1-[[2-(Methylamino)-1,3-thiazol-4-yl]methyl]-3-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]urea
CID 71857856
2,6-Difluoro-N-(4-(oxazol-5-yl)-5-(3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 24765582
4-methyl-N-[3-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 51030715
2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
CID 58236680
2-[3-[2-Amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236764
N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
CID 58236772
2,5-Difluoro-N-methyl-N-{3-[(2-{[3-(1,3-oxazol-5-yl)phenyl]amino}-4-pyrimidinyl)acetyl]phenyl}benzamide
CID 67104901
6-(2-Phenyl-1,3-oxazol-5-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-amine
CID 70843543

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone?
The IUPAC name of 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone (CID 58236870) is 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone.
What is the SMILES notation for 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone?
The canonical SMILES for 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone is Nc1nc(-c2cccc(CC(=O)C3CCCCC3)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1.
What is the InChIKey of 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone?
The InChIKey is IBPVWIQUHWJKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c31-29-36-27(22-10-4-6-19(14-22)15-25(37)20-7-2-1-3-8-20)28(39-29)24-12-13-33-30(35-24)34-23-11-5-9-21(16-23)26-17-32-18-38-26/h4-6,9-14,16-18,20H,1-3,7-8,15H2,(H2,31,36)(H,33,34,35).
What are the key properties of 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone?
2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone has a molecular weight of 536.66 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-cyclohexylethanone is sourced from PubChem (CID 58236870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).