N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide

C24H23N7O3 — CID 53357765

IUPACN-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)n1
InChIInChI=1S/C24H23N7O3/c1-4-20(32)27-10-17-12-33-24(31-17)21-22(25)28-13-29-23(21)30-16-6-8-19(14(2)9-16)34-18-7-5-15(3)26-11-18/h4-9,11-13H,1,10H2,2-3H3,(H,27,32)(H3,25,28,29,30)
InChIKeyJSZFKFRRJJLRNE-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.06
Rot. Bonds8

About N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide

N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide (PubChem CID 53357765) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
PubChem CID53357765
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC NameN-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)n1
InChIInChI=1S/C24H23N7O3/c1-4-20(32)27-10-17-12-33-24(31-17)21-22(25)28-13-29-23(21)30-16-6-8-19(14(2)9-16)34-18-7-5-15(3)26-11-18/h4-9,11-13H,1,10H2,2-3H3,(H,27,32)(H3,25,28,29,30)
InChIKeyJSZFKFRRJJLRNE-UHFFFAOYSA-N
XLogP4.06
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide (CID 53357765) is N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide is C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)n1.
What is the InChIKey of N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?
The InChIKey is JSZFKFRRJJLRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-4-20(32)27-10-17-12-33-24(31-17)21-22(25)28-13-29-23(21)30-16-6-8-19(14(2)9-16)34-18-7-5-15(3)26-11-18/h4-9,11-13H,1,10H2,2-3H3,(H,27,32)(H3,25,28,29,30).
What are the key properties of N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?
N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide has a molecular weight of 457.49 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 53357765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).