4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide

C27H27ClF2N6O4 — CID 76812030

IUPAC4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C27H27ClF2N6O4/c1-35-8-7-19(18(30)13-35)32-24(37)15-9-22(39-3)20(10-17(15)29)33-27-31-11-16(28)25(34-27)40-21-6-4-5-14-12-36(2)26(38)23(14)21/h4-6,9-11,18-19H,7-8,12-13H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyHKUKKFTZEWKLTB-UHFFFAOYSA-N
MW573.00 g/mol
LogP4.17
Rot. Bonds7

About 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide

4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide (PubChem CID 76812030) has the molecular formula C27H27ClF2N6O4 and a molecular weight of 573.00 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide
PubChem CID76812030
Molecular FormulaC27H27ClF2N6O4
Molecular Weight573.00 g/mol
Exact Mass572.18
IUPAC Name4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C27H27ClF2N6O4/c1-35-8-7-19(18(30)13-35)32-24(37)15-9-22(39-3)20(10-17(15)29)33-27-31-11-16(28)25(34-27)40-21-6-4-5-14-12-36(2)26(38)23(14)21/h4-6,9-11,18-19H,7-8,12-13H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyHKUKKFTZEWKLTB-UHFFFAOYSA-N
XLogP4.17
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.00
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide?
The IUPAC name of 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide (CID 76812030) is 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide.
What is the SMILES notation for 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide?
The canonical SMILES for 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide is COc1cc(C(=O)NC2CCN(C)CC2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide?
The InChIKey is HKUKKFTZEWKLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N6O4/c1-35-8-7-19(18(30)13-35)32-24(37)15-9-22(39-3)20(10-17(15)29)33-27-31-11-16(28)25(34-27)40-21-6-4-5-14-12-36(2)26(38)23(14)21/h4-6,9-11,18-19H,7-8,12-13H2,1-3H3,(H,32,37)(H,31,33,34).
What are the key properties of 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide?
4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide has a molecular weight of 573.00 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-N-(3-fluoro-1-methylpiperidin-4-yl)-5-methoxybenzamide is sourced from PubChem (CID 76812030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).