N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide

C17H17ClFN5O2 — CID 163280640

IUPACN-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(Cl)ncc2N2CCOCC2)c1
InChIInChI=1S/C17H17ClFN5O2/c1-2-15(25)21-11-3-4-12(19)13(9-11)22-16-14(10-20-17(18)23-16)24-5-7-26-8-6-24/h2-4,9-10H,1,5-8H2,(H,21,25)(H,20,22,23)
InChIKeyONJAQOIUEQDKPT-UHFFFAOYSA-N
MW377.81 g/mol
LogP2.97
Rot. Bonds5

About N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide

N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163280640) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide
PubChem CID163280640
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC NameN-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(Cl)ncc2N2CCOCC2)c1
InChIInChI=1S/C17H17ClFN5O2/c1-2-15(25)21-11-3-4-12(19)13(9-11)22-16-14(10-20-17(18)23-16)24-5-7-26-8-6-24/h2-4,9-10H,1,5-8H2,(H,21,25)(H,20,22,23)
InChIKeyONJAQOIUEQDKPT-UHFFFAOYSA-N
XLogP2.97
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010983
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide
CID 163280499
N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 167164414
N-[3-[5-(2,3-difluoro-4-morpholin-4-ylanilino)pyrazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122475429
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 154987259
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122475663
N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939
N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide
CID 122475611

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide (CID 163280640) is N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Cl)ncc2N2CCOCC2)c1.
What is the InChIKey of N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide?
The InChIKey is ONJAQOIUEQDKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c1-2-15(25)21-11-3-4-12(19)13(9-11)22-16-14(10-20-17(18)23-16)24-5-7-26-8-6-24/h2-4,9-10H,1,5-8H2,(H,21,25)(H,20,22,23).
What are the key properties of N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide?
N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 377.81 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163280640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).