N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C28H26N6O2 — CID 155308922

IUPACN-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(-c4nc(C)c(C)o4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C28H26N6O2/c1-15(2)27(35)33-21-12-10-19(11-13-21)24-22(23-25(29)30-14-31-26(23)34(24)5)18-6-8-20(9-7-18)28-32-16(3)17(4)36-28/h6-14H,1H2,2-5H3,(H,33,35)(H2,29,30,31)
InChIKeyVIGJIHDLKXDYJM-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.67
Rot. Bonds5

About N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155308922) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155308922
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC NameN-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(-c4nc(C)c(C)o4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C28H26N6O2/c1-15(2)27(35)33-21-12-10-19(11-13-21)24-22(23-25(29)30-14-31-26(23)34(24)5)18-6-8-20(9-7-18)28-32-16(3)17(4)36-28/h6-14H,1H2,2-5H3,(H,33,35)(H2,29,30,31)
InChIKeyVIGJIHDLKXDYJM-UHFFFAOYSA-N
XLogP5.67
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N-methylbenzamide
CID 117881270
4-methyl-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1385138
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 876172
N-(2-methyl-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)hexanamide
CID 15991176
N-(2-Methyl-5-oxazolo[4,5-b]pyridin-2-yl-phenyl)-butyramide
CID 718615
2,4-dimethyl-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1291502
N-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2-phenylacetamide
CID 712921
methyl N-[3-(1H-indol-4-yl)-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
CID 15603280
4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 77846987
4-(4-cyclopropoxy-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-methoxy-N-methylbenzamide
CID 90285254
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 90286707
3-methoxy-4-[[4-(2-methoxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 90293201

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155308922) is N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(-c4nc(C)c(C)o4)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is VIGJIHDLKXDYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-15(2)27(35)33-21-12-10-19(11-13-21)24-22(23-25(29)30-14-31-26(23)34(24)5)18-6-8-20(9-7-18)28-32-16(3)17(4)36-28/h6-14H,1H2,2-5H3,(H,33,35)(H2,29,30,31).
What are the key properties of N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 478.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).