4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C42H42F2N10O6 — CID 130206695

IUPAC4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(CNC(=O)c4cc(CCc5cnc(Nc6ccnc(OC)c6)nc5)c(F)c(OC)c4)nc3OC)nc2)c(F)c(OC)c1
InChIInChI=1S/C42H42F2N10O6/c1-45-38(55)28-14-26(36(43)33(16-28)57-2)8-6-25-21-50-42(51-22-25)54-32-11-10-31(52-40(32)60-5)23-47-39(56)29-15-27(37(44)34(17-29)58-3)9-7-24-19-48-41(49-20-24)53-30-12-13-46-35(18-30)59-4/h10-22H,6-9,23H2,1-5H3,(H,45,55)(H,47,56)(H,50,51,54)(H,46,48,49,53)
InChIKeyHXVWRQSPGYVPFS-UHFFFAOYSA-N
MW820.86 g/mol
LogP5.72
Rot. Bonds18

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

4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 130206695) has the molecular formula C42H42F2N10O6 and a molecular weight of 820.86 g/mol. Its IUPAC name is 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID130206695
Molecular FormulaC42H42F2N10O6
Molecular Weight820.86 g/mol
Exact Mass820.33
IUPAC Name4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(CNC(=O)c4cc(CCc5cnc(Nc6ccnc(OC)c6)nc5)c(F)c(OC)c4)nc3OC)nc2)c(F)c(OC)c1
InChIInChI=1S/C42H42F2N10O6/c1-45-38(55)28-14-26(36(43)33(16-28)57-2)8-6-25-21-50-42(51-22-25)54-32-11-10-31(52-40(32)60-5)23-47-39(56)29-15-27(37(44)34(17-29)58-3)9-7-24-19-48-41(49-20-24)53-30-12-13-46-35(18-30)59-4/h10-22H,6-9,23H2,1-5H3,(H,45,55)(H,47,56)(H,50,51,54)(H,46,48,49,53)
InChIKeyHXVWRQSPGYVPFS-UHFFFAOYSA-N
XLogP5.72
TPSA196.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.86
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 130206695) is 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccc(CNC(=O)c4cc(CCc5cnc(Nc6ccnc(OC)c6)nc5)c(F)c(OC)c4)nc3OC)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is HXVWRQSPGYVPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N10O6/c1-45-38(55)28-14-26(36(43)33(16-28)57-2)8-6-25-21-50-42(51-22-25)54-32-11-10-31(52-40(32)60-5)23-47-39(56)29-15-27(37(44)34(17-29)58-3)9-7-24-19-48-41(49-20-24)53-30-12-13-46-35(18-30)59-4/h10-22H,6-9,23H2,1-5H3,(H,45,55)(H,47,56)(H,50,51,54)(H,46,48,49,53).
What are the key properties of 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 820.86 g/mol, XLogP of 5.72, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[2-[[6-[[[4-fluoro-3-methoxy-5-[2-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]-2-methoxy-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130206695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).