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

C23H19ClN6O3 — CID 57342208

IUPACN-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
InChIInChI=1S/C23H19ClN6O3/c1-2-22(31)27-11-17-10-21(33-30-17)18-12-25-14-28-23(18)29-15-6-7-20(19(24)9-15)32-13-16-5-3-4-8-26-16/h2-10,12,14H,1,11,13H2,(H,27,31)(H,25,28,29)
InChIKeyIONMHWXODSQZPT-UHFFFAOYSA-N
MW462.90 g/mol
LogP4.30
Rot. Bonds9

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

N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (PubChem CID 57342208) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 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 NameN-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
PubChem CID57342208
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC NameN-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
InChIInChI=1S/C23H19ClN6O3/c1-2-22(31)27-11-17-10-21(33-30-17)18-12-25-14-28-23(18)29-15-6-7-20(19(24)9-15)32-13-16-5-3-4-8-26-16/h2-10,12,14H,1,11,13H2,(H,27,31)(H,25,28,29)
InChIKeyIONMHWXODSQZPT-UHFFFAOYSA-N
XLogP4.30
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[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 N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide (CID 57342208) is 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 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 N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1.
What is the InChIKey of 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 IONMHWXODSQZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c1-2-22(31)27-11-17-10-21(33-30-17)18-12-25-14-28-23(18)29-15-6-7-20(19(24)9-15)32-13-16-5-3-4-8-26-16/h2-10,12,14H,1,11,13H2,(H,27,31)(H,25,28,29).
What are the key properties of N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]prop-2-enamide?
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 462.90 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 57342208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).