6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one

C28H28FN5O2 — CID 175579978

IUPAC6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one
SMILESO=C1CC12NCc1cc(-c3nc(Nc4cc(N5CCCCC5)ccc4OC4CC4)ncc3F)ccc12
InChIInChI=1S/C28H28FN5O2/c29-22-16-30-27(33-26(22)17-4-8-21-18(12-17)15-31-28(21)14-25(28)35)32-23-13-19(34-10-2-1-3-11-34)5-9-24(23)36-20-6-7-20/h4-5,8-9,12-13,16,20,31H,1-3,6-7,10-11,14-15H2,(H,30,32,33)
InChIKeyTUFIFFVLPCJDHV-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.83
Rot. Bonds6

About 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one

6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one (PubChem CID 175579978) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one.

Molecular Properties

Compound Name6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one
PubChem CID175579978
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one
SMILESO=C1CC12NCc1cc(-c3nc(Nc4cc(N5CCCCC5)ccc4OC4CC4)ncc3F)ccc12
InChIInChI=1S/C28H28FN5O2/c29-22-16-30-27(33-26(22)17-4-8-21-18(12-17)15-31-28(21)14-25(28)35)32-23-13-19(34-10-2-1-3-11-34)5-9-24(23)36-20-6-7-20/h4-5,8-9,12-13,16,20,31H,1-3,6-7,10-11,14-15H2,(H,30,32,33)
InChIKeyTUFIFFVLPCJDHV-UHFFFAOYSA-N
XLogP4.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
CID 175580116
6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
CID 175579904
6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-hydroxy-3-methyl-4-methylsulfonyl-2H-isoindol-1-one
CID 175567415
6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
CID 175567500
9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 161116169
5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804771
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 145006738
6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081024
N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine
CID 143521009
6-[5-fluoro-6-methyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
CID 175567444
5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 138648251
4-(4-cyclobutyloxy-3-fluorophenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69082679

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one?
The IUPAC name of 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one (CID 175579978) is 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one.
What is the SMILES notation for 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one?
The canonical SMILES for 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one is O=C1CC12NCc1cc(-c3nc(Nc4cc(N5CCCCC5)ccc4OC4CC4)ncc3F)ccc12.
What is the InChIKey of 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one?
The InChIKey is TUFIFFVLPCJDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c29-22-16-30-27(33-26(22)17-4-8-21-18(12-17)15-31-28(21)14-25(28)35)32-23-13-19(34-10-2-1-3-11-34)5-9-24(23)36-20-6-7-20/h4-5,8-9,12-13,16,20,31H,1-3,6-7,10-11,14-15H2,(H,30,32,33).
What are the key properties of 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one?
6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one has a molecular weight of 485.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-cyclopropyloxy-5-piperidin-1-ylanilino)-5-fluoropyrimidin-4-yl]spiro[1,2-dihydroisoindole-3,2'-cyclopropane]-1'-one is sourced from PubChem (CID 175579978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).