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

C27H28ClFN6O2 — CID 118499532

IUPAC2-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
SMILESCC(Cl)C(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cc21
InChIInChI=1S/C27H28ClFN6O2/c1-17(28)25(36)35-16-27(8-9-27)21-7-4-19(14-23(21)35)31-24-22(29)15-30-26(33-24)32-18-2-5-20(6-3-18)34-10-12-37-13-11-34/h2-7,14-15,17H,8-13,16H2,1H3,(H2,30,31,32,33)
InChIKeyUMQDEJOMQCEPEO-UHFFFAOYSA-N
MW523.01 g/mol
LogP4.95
Rot. Bonds6

About 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

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 (PubChem CID 118499532) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID118499532
Molecular FormulaC27H28ClFN6O2
Molecular Weight523.01 g/mol
Exact Mass522.19
IUPAC Name2-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
SMILESCC(Cl)C(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cc21
InChIInChI=1S/C27H28ClFN6O2/c1-17(28)25(36)35-16-27(8-9-27)21-7-4-19(14-23(21)35)31-24-22(29)15-30-26(33-24)32-18-2-5-20(6-3-18)34-10-12-37-13-11-34/h2-7,14-15,17H,8-13,16H2,1H3,(H2,30,31,32,33)
InChIKeyUMQDEJOMQCEPEO-UHFFFAOYSA-N
XLogP4.95
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
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
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-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
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
5-fluoro-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 80811982
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Cl)C(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(N5CCOCC5)cc4)ncc3F)cc21.
What is the InChIKey of 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?
The InChIKey is UMQDEJOMQCEPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-17(28)25(36)35-16-27(8-9-27)21-7-4-19(14-23(21)35)31-24-22(29)15-30-26(33-24)32-18-2-5-20(6-3-18)34-10-12-37-13-11-34/h2-7,14-15,17H,8-13,16H2,1H3,(H2,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 523.01 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118499532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).