4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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

C29H32ClFN6O5 — CID 58522508

IUPAC4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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(C)[C@H]3C)n1
InChIInChI=1S/C29H32ClFN6O5/c1-15-16-7-6-8-22(25(16)28(39)37(15)3)42-27-18(30)13-32-29(35-27)34-21-12-19(31)17(11-23(21)40-4)26(38)33-20-9-10-36(2)14-24(20)41-5/h6-8,11-13,15,20,24H,9-10,14H2,1-5H3,(H,33,38)(H,32,34,35)/t15-,20+,24-/m0/s1
InChIKeyOVTYXGDIOXFYEE-VNJOCVIMSA-N
MW599.06 g/mol
LogP4.41
Rot. Bonds8

About 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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-[[(1S)-1,2-dimethyl-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 58522508) has the molecular formula C29H32ClFN6O5 and a molecular weight of 599.06 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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-[[(1S)-1,2-dimethyl-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 CID58522508
Molecular FormulaC29H32ClFN6O5
Molecular Weight599.06 g/mol
Exact Mass598.21
IUPAC Name4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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(C)[C@H]3C)n1
InChIInChI=1S/C29H32ClFN6O5/c1-15-16-7-6-8-22(25(16)28(39)37(15)3)42-27-18(30)13-32-29(35-27)34-21-12-19(31)17(11-23(21)40-4)26(38)33-20-9-10-36(2)14-24(20)41-5/h6-8,11-13,15,20,24H,9-10,14H2,1-5H3,(H,33,38)(H,32,34,35)/t15-,20+,24-/m0/s1
InChIKeyOVTYXGDIOXFYEE-VNJOCVIMSA-N
XLogP4.41
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.06
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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-[[(1S)-1,2-dimethyl-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 58522508) is 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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-[[(1S)-1,2-dimethyl-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-[[(1S)-1,2-dimethyl-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(C)[C@H]3C)n1.
What is the InChIKey of 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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 OVTYXGDIOXFYEE-VNJOCVIMSA-N. The full InChI is InChI=1S/C29H32ClFN6O5/c1-15-16-7-6-8-22(25(16)28(39)37(15)3)42-27-18(30)13-32-29(35-27)34-21-12-19(31)17(11-23(21)40-4)26(38)33-20-9-10-36(2)14-24(20)41-5/h6-8,11-13,15,20,24H,9-10,14H2,1-5H3,(H,33,38)(H,32,34,35)/t15-,20+,24-/m0/s1.
What are the key properties of 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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-[[(1S)-1,2-dimethyl-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 599.06 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-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 58522508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).