N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide

C27H27ClN6O3 — CID 164911818

IUPACN-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3OCC)ncc2Cl)c1
InChIInChI=1S/C27H27ClN6O3/c1-3-25(35)30-19-5-8-23-18(15-19)9-10-34(23)26-21(28)17-29-27(32-26)31-22-7-6-20(16-24(22)37-4-2)33-11-13-36-14-12-33/h3,5-10,15-17H,1,4,11-14H2,2H3,(H,30,35)(H,29,31,32)
InChIKeyDJWNEFHRVYAVOW-UHFFFAOYSA-N
MW519.01 g/mol
LogP5.18
Rot. Bonds8

About N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide

N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide (PubChem CID 164911818) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
PubChem CID164911818
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC NameN-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3OCC)ncc2Cl)c1
InChIInChI=1S/C27H27ClN6O3/c1-3-25(35)30-19-5-8-23-18(15-19)9-10-34(23)26-21(28)17-29-27(32-26)31-22-7-6-20(16-24(22)37-4-2)33-11-13-36-14-12-33/h3,5-10,15-17H,1,4,11-14H2,2H3,(H,30,35)(H,29,31,32)
InChIKeyDJWNEFHRVYAVOW-UHFFFAOYSA-N
XLogP5.18
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804778
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153406318
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911770
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159554290
N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene
CID 145022864
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636
N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90330964
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide (CID 164911818) is N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(ccn2-c2nc(Nc3ccc(N4CCOCC4)cc3OCC)ncc2Cl)c1.
What is the InChIKey of N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?
The InChIKey is DJWNEFHRVYAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-3-25(35)30-19-5-8-23-18(15-19)9-10-34(23)26-21(28)17-29-27(32-26)31-22-7-6-20(16-24(22)37-4-2)33-11-13-36-14-12-33/h3,5-10,15-17H,1,4,11-14H2,2H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide?
N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide has a molecular weight of 519.01 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 164911818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).