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

C26H29FN6O5S — CID 175567415

IUPAC6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-hydroxy-3-methyl-4-methylsulfonyl-2H-isoindol-1-one
SMILESCOc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(-c2cc3c(c(S(C)(=O)=O)c2)C(C)(O)NC3=O)n1
InChIInChI=1S/C26H29FN6O5S/c1-26(35)22-17(24(34)31-26)11-15(12-21(22)39(4,36)37)23-18(27)14-28-25(30-23)29-19-13-16(5-6-20(19)38-3)33-9-7-32(2)8-10-33/h5-6,11-14,35H,7-10H2,1-4H3,(H,31,34)(H,28,29,30)
InChIKeyQCHSWCANTOQQQP-UHFFFAOYSA-N
MW556.62 g/mol
LogP2.10
Rot. Bonds6

About 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

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 (PubChem CID 175567415) has the molecular formula C26H29FN6O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-hydroxy-3-methyl-4-methylsulfonyl-2H-isoindol-1-one
PubChem CID175567415
Molecular FormulaC26H29FN6O5S
Molecular Weight556.62 g/mol
Exact Mass556.19
IUPAC Name6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-hydroxy-3-methyl-4-methylsulfonyl-2H-isoindol-1-one
SMILESCOc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(-c2cc3c(c(S(C)(=O)=O)c2)C(C)(O)NC3=O)n1
InChIInChI=1S/C26H29FN6O5S/c1-26(35)22-17(24(34)31-26)11-15(12-21(22)39(4,36)37)23-18(27)14-28-25(30-23)29-19-13-16(5-6-20(19)38-3)33-9-7-32(2)8-10-33/h5-6,11-14,35H,7-10H2,1-4H3,(H,31,34)(H,28,29,30)
InChIKeyQCHSWCANTOQQQP-UHFFFAOYSA-N
XLogP2.10
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
CID 175567500
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
tert-butyl 6-[5-fluoro-2-[2-methoxy-5-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3,3-dimethyl-1-oxo-4-sulfonyl-5H-isoindole-2-carboxylate
CID 171062788
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
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
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030
5-fluoro-N-(2-methoxy-5-piperazin-1-ylphenyl)-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
CID 68592607
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methyl-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 130427069
2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 68911641
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2CCN(C)CC2)cc1Nc1ncc(F)c(-c2cc3c(c(S(C)(=O)=O)c2)C(C)(O)NC3=O)n1.
What is the InChIKey of 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?
The InChIKey is QCHSWCANTOQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5S/c1-26(35)22-17(24(34)31-26)11-15(12-21(22)39(4,36)37)23-18(27)14-28-25(30-23)29-19-13-16(5-6-20(19)38-3)33-9-7-32(2)8-10-33/h5-6,11-14,35H,7-10H2,1-4H3,(H,31,34)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 556.62 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175567415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).