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

C24H22ClN7O3 — CID 53358583

IUPAC2-(aminomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
SMILESC=C(CN)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
InChIInChI=1S/C24H22ClN7O3/c1-15(10-26)24(33)29-11-18-9-22(35-32-18)19-12-27-14-30-23(19)31-16-5-6-21(20(25)8-16)34-13-17-4-2-3-7-28-17/h2-9,12,14H,1,10-11,13,26H2,(H,29,33)(H,27,30,31)
InChIKeyVFZBWXFKNSYTEQ-UHFFFAOYSA-N
MW491.94 g/mol
LogP3.63
Rot. Bonds10

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

2-(aminomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (PubChem CID 53358583) has the molecular formula C24H22ClN7O3 and a molecular weight of 491.94 g/mol. Its IUPAC name is 2-(aminomethyl)-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-(aminomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
PubChem CID53358583
Molecular FormulaC24H22ClN7O3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC Name2-(aminomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
SMILESC=C(CN)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
InChIInChI=1S/C24H22ClN7O3/c1-15(10-26)24(33)29-11-18-9-22(35-32-18)19-12-27-14-30-23(19)31-16-5-6-21(20(25)8-16)34-13-17-4-2-3-7-28-17/h2-9,12,14H,1,10-11,13,26H2,(H,29,33)(H,27,30,31)
InChIKeyVFZBWXFKNSYTEQ-UHFFFAOYSA-N
XLogP3.63
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 53.63
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-(aminomethyl)-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-(aminomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (CID 53358583) is 2-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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(CN)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1.
What is the InChIKey of 2-(aminomethyl)-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 VFZBWXFKNSYTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O3/c1-15(10-26)24(33)29-11-18-9-22(35-32-18)19-12-27-14-30-23(19)31-16-5-6-21(20(25)8-16)34-13-17-4-2-3-7-28-17/h2-9,12,14H,1,10-11,13,26H2,(H,29,33)(H,27,30,31).
What are the key properties of 2-(aminomethyl)-N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
2-(aminomethyl)-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 491.94 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-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 53358583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).