2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone

C26H27ClFN5O3 — CID 118507386

IUPAC2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)N(C(=O)CCl)CC3(CC3)C4)n2)cc1
InChIInChI=1S/C26H27ClFN5O3/c1-35-10-11-36-20-6-4-18(5-7-20)31-25-29-15-21(28)24(32-25)30-19-3-2-17-13-26(8-9-26)16-33(22(17)12-19)23(34)14-27/h2-7,12,15H,8-11,13-14,16H2,1H3,(H2,29,30,31,32)
InChIKeyJHBOLFNMAHCUQU-UHFFFAOYSA-N
MW511.99 g/mol
LogP5.04
Rot. Bonds9

About 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone

2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone (PubChem CID 118507386) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone
PubChem CID118507386
Molecular FormulaC26H27ClFN5O3
Molecular Weight511.99 g/mol
Exact Mass511.18
IUPAC Name2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)N(C(=O)CCl)CC3(CC3)C4)n2)cc1
InChIInChI=1S/C26H27ClFN5O3/c1-35-10-11-36-20-6-4-18(5-7-20)31-25-29-15-21(28)24(32-25)30-19-3-2-17-13-26(8-9-26)16-33(22(17)12-19)23(34)14-27/h2-7,12,15H,8-11,13-14,16H2,1H3,(H2,29,30,31,32)
InChIKeyJHBOLFNMAHCUQU-UHFFFAOYSA-N
XLogP5.04
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone
CID 118499325
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine
CID 118498484
1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one
CID 123730901
2-chloro-1-[8-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 123865305
methyl 2-[6-[[5-fluoro-2-[[1-(2-methoxy-2-oxoethyl)-2,3-dihydroindazol-6-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 67233468
2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 155578495
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one
CID 118499461
5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide
CID 25073183
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
CID 86724329
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone (CID 118507386) is 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone is COCCOc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)N(C(=O)CCl)CC3(CC3)C4)n2)cc1.
What is the InChIKey of 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone?
The InChIKey is JHBOLFNMAHCUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-35-10-11-36-20-6-4-18(5-7-20)31-25-29-15-21(28)24(32-25)30-19-3-2-17-13-26(8-9-26)16-33(22(17)12-19)23(34)14-27/h2-7,12,15H,8-11,13-14,16H2,1H3,(H2,29,30,31,32).
What are the key properties of 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone?
2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone has a molecular weight of 511.99 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[7-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-1-yl]ethanone is sourced from PubChem (CID 118507386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).