4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide

C28H30ClFN6O6 — CID 58522524

IUPAC4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C)C[C@@H]2OC)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(OC)C3)n1
InChIInChI=1S/C28H30ClFN6O6/c1-35-9-8-19(23(14-35)40-3)32-25(37)16-10-22(39-2)20(11-18(16)30)33-28-31-12-17(29)26(34-28)42-21-7-5-6-15-13-36(41-4)27(38)24(15)21/h5-7,10-12,19,23H,8-9,13-14H2,1-4H3,(H,32,37)(H,31,33,34)/t19-,23+/m1/s1
InChIKeyCQYHKMMJNXVYGS-XXBNENTESA-N
MW601.04 g/mol
LogP3.78
Rot. Bonds9

About 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide

4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide (PubChem CID 58522524) has the molecular formula C28H30ClFN6O6 and a molecular weight of 601.04 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide
PubChem CID58522524
Molecular FormulaC28H30ClFN6O6
Molecular Weight601.04 g/mol
Exact Mass600.19
IUPAC Name4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C)C[C@@H]2OC)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(OC)C3)n1
InChIInChI=1S/C28H30ClFN6O6/c1-35-9-8-19(23(14-35)40-3)32-25(37)16-10-22(39-2)20(11-18(16)30)33-28-31-12-17(29)26(34-28)42-21-7-5-6-15-13-36(41-4)27(38)24(15)21/h5-7,10-12,19,23H,8-9,13-14H2,1-4H3,(H,32,37)(H,31,33,34)/t19-,23+/m1/s1
InChIKeyCQYHKMMJNXVYGS-XXBNENTESA-N
XLogP3.78
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.04
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide?
The IUPAC name of 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide (CID 58522524) is 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide?
The canonical SMILES for 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide is COc1cc(C(=O)N[C@@H]2CCN(C)C[C@@H]2OC)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(OC)C3)n1.
What is the InChIKey of 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide?
The InChIKey is CQYHKMMJNXVYGS-XXBNENTESA-N. The full InChI is InChI=1S/C28H30ClFN6O6/c1-35-9-8-19(23(14-35)40-3)32-25(37)16-10-22(39-2)20(11-18(16)30)33-28-31-12-17(29)26(34-28)42-21-7-5-6-15-13-36(41-4)27(38)24(15)21/h5-7,10-12,19,23H,8-9,13-14H2,1-4H3,(H,32,37)(H,31,33,34)/t19-,23+/m1/s1.
What are the key properties of 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide?
4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide has a molecular weight of 601.04 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide is sourced from PubChem (CID 58522524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).