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

C24H23ClFN5O3 — CID 118361634

IUPACN-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nc(Nc3ccc(OC)c(N4CCOCC4)c3)ncc2Cl)ccc1F
InChIInChI=1S/C24H23ClFN5O3/c1-3-22(32)29-19-12-15(4-6-18(19)26)23-17(25)14-27-24(30-23)28-16-5-7-21(33-2)20(13-16)31-8-10-34-11-9-31/h3-7,12-14H,1,8-11H2,2H3,(H,29,32)(H,27,28,30)
InChIKeyLRLOLQKEIPDUAO-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.65
Rot. Bonds7

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

N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (PubChem CID 118361634) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
PubChem CID118361634
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC NameN-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nc(Nc3ccc(OC)c(N4CCOCC4)c3)ncc2Cl)ccc1F
InChIInChI=1S/C24H23ClFN5O3/c1-3-22(32)29-19-12-15(4-6-18(19)26)23-17(25)14-27-24(30-23)28-16-5-7-21(33-2)20(13-16)31-8-10-34-11-9-31/h3-7,12-14H,1,8-11H2,2H3,(H,29,32)(H,27,28,30)
InChIKeyLRLOLQKEIPDUAO-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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Related Compounds

Jak3-IN-1
CID 92042864
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
N-[3-[[5-chloro-2-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145987765
N-[3-[[5-chloro-2-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989334
CID 16739919
CID 16739919
N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide
CID 16739952
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 57342207
N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475651
N-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475660
N-[3-[[[5-chloro-2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475672
N-[3-[1-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]ethyl]phenyl]prop-2-enamide
CID 118475724
(E)-4-amino-N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 118475727

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (CID 118361634) is N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3ccc(OC)c(N4CCOCC4)c3)ncc2Cl)ccc1F.
What is the InChIKey of N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is LRLOLQKEIPDUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-3-22(32)29-19-12-15(4-6-18(19)26)23-17(25)14-27-24(30-23)28-16-5-7-21(33-2)20(13-16)31-8-10-34-11-9-31/h3-7,12-14H,1,8-11H2,2H3,(H,29,32)(H,27,28,30).
What are the key properties of N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
N-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-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-[5-[5-chloro-2-(4-methoxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118361634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).