N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide

C24H23ClFN5O3 — CID 118361711

IUPACN-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(OC)c(N4CCOCC4)c3)ncc2Cl)c1
InChIInChI=1S/C24H23ClFN5O3/c1-3-22(32)28-18-11-15(10-16(26)12-18)23-19(25)14-27-24(30-23)29-17-4-5-21(33-2)20(13-17)31-6-8-34-9-7-31/h3-5,10-14H,1,6-9H2,2H3,(H,28,32)(H,27,29,30)
InChIKeyKEJIRFPJQJCAGJ-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.65
Rot. Bonds7

About N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide

N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide (PubChem CID 118361711) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
PubChem CID118361711
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC NameN-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(OC)c(N4CCOCC4)c3)ncc2Cl)c1
InChIInChI=1S/C24H23ClFN5O3/c1-3-22(32)28-18-11-15(10-16(26)12-18)23-19(25)14-27-24(30-23)29-17-4-5-21(33-2)20(13-17)31-6-8-34-9-7-31/h3-5,10-14H,1,6-9H2,2H3,(H,28,32)(H,27,29,30)
InChIKeyKEJIRFPJQJCAGJ-UHFFFAOYSA-N
XLogP4.65
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide (CID 118361711) is N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(OC)c(N4CCOCC4)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
The InChIKey is KEJIRFPJQJCAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-3-22(32)28-18-11-15(10-16(26)12-18)23-19(25)14-27-24(30-23)29-17-4-5-21(33-2)20(13-17)31-6-8-34-9-7-31/h3-5,10-14H,1,6-9H2,2H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide has a molecular weight of 483.93 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118361711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).