6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one

C26H26ClF3N6O2 — CID 175567500

IUPAC6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc(Cl)c(-c4ccc5c(c4)C(=O)NC5(C)C)n3)c2)CC1
InChIInChI=1S/C26H26ClF3N6O2/c1-25(2)18-6-4-15(12-17(18)23(37)34-25)22-19(27)14-31-24(33-22)32-20-13-16(36-10-8-35(3)9-11-36)5-7-21(20)38-26(28,29)30/h4-7,12-14H,8-11H2,1-3H3,(H,34,37)(H,31,32,33)
InChIKeyWFFZEHOBNJTISO-UHFFFAOYSA-N
MW546.98 g/mol
LogP5.17
Rot. Bonds5

About 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one

6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 175567500) has the molecular formula C26H26ClF3N6O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
PubChem CID175567500
Molecular FormulaC26H26ClF3N6O2
Molecular Weight546.98 g/mol
Exact Mass546.18
IUPAC Name6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc(Cl)c(-c4ccc5c(c4)C(=O)NC5(C)C)n3)c2)CC1
InChIInChI=1S/C26H26ClF3N6O2/c1-25(2)18-6-4-15(12-17(18)23(37)34-25)22-19(27)14-31-24(33-22)32-20-13-16(36-10-8-35(3)9-11-36)5-7-21(20)38-26(28,29)30/h4-7,12-14H,8-11H2,1-3H3,(H,34,37)(H,31,32,33)
InChIKeyWFFZEHOBNJTISO-UHFFFAOYSA-N
XLogP5.17
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.17
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-[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
8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
CID 123342735
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-[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
potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68668478
tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate
CID 175573749
1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
CID 59454366
1-ethyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 56664839
9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
CID 171457481
tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate
CID 171062785
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
1-[3-ethyl-4-(trifluoromethoxy)phenyl]-4-methylpiperazine
CID 143781456

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The IUPAC name of 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one (CID 175567500) is 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc(Cl)c(-c4ccc5c(c4)C(=O)NC5(C)C)n3)c2)CC1.
What is the InChIKey of 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
The InChIKey is WFFZEHOBNJTISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O2/c1-25(2)18-6-4-15(12-17(18)23(37)34-25)22-19(27)14-31-24(33-22)32-20-13-16(36-10-8-35(3)9-11-36)5-7-21(20)38-26(28,29)30/h4-7,12-14H,8-11H2,1-3H3,(H,34,37)(H,31,32,33).
What are the key properties of 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one?
6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 546.98 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 175567500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).