1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one

C24H22FN5O — CID 118499461

IUPAC1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(C)cc4)ncc3F)cc21
InChIInChI=1S/C24H22FN5O/c1-3-21(31)30-14-24(10-11-24)18-9-8-17(12-20(18)30)27-22-19(25)13-26-23(29-22)28-16-6-4-15(2)5-7-16/h3-9,12-13H,1,10-11,14H2,2H3,(H2,26,27,28,29)
InChIKeyVXFADVDUBMRWKR-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.98
Rot. Bonds5

About 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one

1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one (PubChem CID 118499461) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one
PubChem CID118499461
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(C)cc4)ncc3F)cc21
InChIInChI=1S/C24H22FN5O/c1-3-21(31)30-14-24(10-11-24)18-9-8-17(12-20(18)30)27-22-19(25)13-26-23(29-22)28-16-6-4-15(2)5-7-16/h3-9,12-13H,1,10-11,14H2,2H3,(H2,26,27,28,29)
InChIKeyVXFADVDUBMRWKR-UHFFFAOYSA-N
XLogP4.98
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one
CID 118507337
2-chloro-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]propan-1-one
CID 118499532
(E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one
CID 118507495
4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118507456
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
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
N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide
CID 118499239
1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine
CID 145095445
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-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
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(C)cc4)ncc3F)cc21.
What is the InChIKey of 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one?
The InChIKey is VXFADVDUBMRWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-3-21(31)30-14-24(10-11-24)18-9-8-17(12-20(18)30)27-22-19(25)13-26-23(29-22)28-16-6-4-15(2)5-7-16/h3-9,12-13H,1,10-11,14H2,2H3,(H2,26,27,28,29).
What are the key properties of 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one?
1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one has a molecular weight of 415.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-fluoro-2-(4-methylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118499461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).