2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide

C26H24ClN7O4 — CID 53358584

IUPAC2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
SMILESC=C(CNC(C)=O)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
InChIInChI=1S/C26H24ClN7O4/c1-16(11-30-17(2)35)26(36)31-12-20-10-24(38-34-20)21-13-28-15-32-25(21)33-18-6-7-23(22(27)9-18)37-14-19-5-3-4-8-29-19/h3-10,13,15H,1,11-12,14H2,2H3,(H,30,35)(H,31,36)(H,28,32,33)
InChIKeyIGPYCIZZMDXFHL-UHFFFAOYSA-N
MW533.98 g/mol
LogP3.81
Rot. Bonds11

About 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide

2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (PubChem CID 53358584) has the molecular formula C26H24ClN7O4 and a molecular weight of 533.98 g/mol. Its IUPAC name is 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
PubChem CID53358584
Molecular FormulaC26H24ClN7O4
Molecular Weight533.98 g/mol
Exact Mass533.16
IUPAC Name2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
SMILESC=C(CNC(C)=O)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
InChIInChI=1S/C26H24ClN7O4/c1-16(11-30-17(2)35)26(36)31-12-20-10-24(38-34-20)21-13-28-15-32-25(21)33-18-6-7-23(22(27)9-18)37-14-19-5-3-4-8-29-19/h3-10,13,15H,1,11-12,14H2,2H3,(H,30,35)(H,31,36)(H,28,32,33)
InChIKeyIGPYCIZZMDXFHL-UHFFFAOYSA-N
XLogP3.81
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.98
LogP ≤ 53.81
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 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (CID 53358584) is 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide is C=C(CNC(C)=O)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1.
What is the InChIKey of 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
The InChIKey is IGPYCIZZMDXFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O4/c1-16(11-30-17(2)35)26(36)31-12-20-10-24(38-34-20)21-13-28-15-32-25(21)33-18-6-7-23(22(27)9-18)37-14-19-5-3-4-8-29-19/h3-10,13,15H,1,11-12,14H2,2H3,(H,30,35)(H,31,36)(H,28,32,33).
What are the key properties of 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide has a molecular weight of 533.98 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetamidomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 53358584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).