3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C41H43F2N11O4 — CID 130206701

IUPAC3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3cc(OC)cc(C(=O)NCCc4ccc(Nc5ncc(CCc6cc(C(=O)NC)cc(OC)c6F)cn5)cn4)c3F)cn2)cn1
InChIInChI=1S/C41H43F2N11O4/c1-5-54-24-32(23-51-54)53-41-49-20-26(21-50-41)7-9-28-15-33(57-3)17-34(36(28)42)39(56)45-13-12-30-10-11-31(22-46-30)52-40-47-18-25(19-48-40)6-8-27-14-29(38(55)44-2)16-35(58-4)37(27)43/h10-11,14-24H,5-9,12-13H2,1-4H3,(H,44,55)(H,45,56)(H,47,48,52)(H,49,50,53)
InChIKeyWYQWCTXDXCQFFU-UHFFFAOYSA-N
MW791.86 g/mol
LogP5.56
Rot. Bonds18

About 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 130206701) has the molecular formula C41H43F2N11O4 and a molecular weight of 791.86 g/mol. Its IUPAC name is 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID130206701
Molecular FormulaC41H43F2N11O4
Molecular Weight791.86 g/mol
Exact Mass791.35
IUPAC Name3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3cc(OC)cc(C(=O)NCCc4ccc(Nc5ncc(CCc6cc(C(=O)NC)cc(OC)c6F)cn5)cn4)c3F)cn2)cn1
InChIInChI=1S/C41H43F2N11O4/c1-5-54-24-32(23-51-54)53-41-49-20-26(21-50-41)7-9-28-15-33(57-3)17-34(36(28)42)39(56)45-13-12-30-10-11-31(22-46-30)52-40-47-18-25(19-48-40)6-8-27-14-29(38(55)44-2)16-35(58-4)37(27)43/h10-11,14-24H,5-9,12-13H2,1-4H3,(H,44,55)(H,45,56)(H,47,48,52)(H,49,50,53)
InChIKeyWYQWCTXDXCQFFU-UHFFFAOYSA-N
XLogP5.56
TPSA182.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.86
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 130206701) is 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCn1cc(Nc2ncc(CCc3cc(OC)cc(C(=O)NCCc4ccc(Nc5ncc(CCc6cc(C(=O)NC)cc(OC)c6F)cn5)cn4)c3F)cn2)cn1.
What is the InChIKey of 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is WYQWCTXDXCQFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F2N11O4/c1-5-54-24-32(23-51-54)53-41-49-20-26(21-50-41)7-9-28-15-33(57-3)17-34(36(28)42)39(56)45-13-12-30-10-11-31(22-46-30)52-40-47-18-25(19-48-40)6-8-27-14-29(38(55)44-2)16-35(58-4)37(27)43/h10-11,14-24H,5-9,12-13H2,1-4H3,(H,44,55)(H,45,56)(H,47,48,52)(H,49,50,53).
What are the key properties of 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 791.86 g/mol, XLogP of 5.56, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[6-[2-[[3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxybenzoyl]amino]ethyl]-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130206701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).