4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C42H48F2N12O4 — CID 130206780

IUPAC4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C(C)CCNC(=O)c4cc(CCc5cnc(Nc6c(C)nn(C)c6C)nc5)c(F)c(OC)c4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C42H48F2N12O4/c1-24(56-23-33(22-51-56)52-41-47-18-27(19-48-41)8-10-29-14-31(39(57)45-4)16-34(59-6)36(29)43)12-13-46-40(58)32-15-30(37(44)35(17-32)60-7)11-9-28-20-49-42(50-21-28)53-38-25(2)54-55(5)26(38)3/h14-24H,8-13H2,1-7H3,(H,45,57)(H,46,58)(H,47,48,52)(H,49,50,53)
InChIKeyVVSJOMMVFLEYSF-UHFFFAOYSA-N
MW822.92 g/mol
LogP5.91
Rot. Bonds18

About 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 130206780) has the molecular formula C42H48F2N12O4 and a molecular weight of 822.92 g/mol. Its IUPAC name is 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID130206780
Molecular FormulaC42H48F2N12O4
Molecular Weight822.92 g/mol
Exact Mass822.39
IUPAC Name4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3cnn(C(C)CCNC(=O)c4cc(CCc5cnc(Nc6c(C)nn(C)c6C)nc5)c(F)c(OC)c4)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C42H48F2N12O4/c1-24(56-23-33(22-51-56)52-41-47-18-27(19-48-41)8-10-29-14-31(39(57)45-4)16-34(59-6)36(29)43)12-13-46-40(58)32-15-30(37(44)35(17-32)60-7)11-9-28-20-49-42(50-21-28)53-38-25(2)54-55(5)26(38)3/h14-24H,8-13H2,1-7H3,(H,45,57)(H,46,58)(H,47,48,52)(H,49,50,53)
InChIKeyVVSJOMMVFLEYSF-UHFFFAOYSA-N
XLogP5.91
TPSA187.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.92
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]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-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 130206780) is 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3cnn(C(C)CCNC(=O)c4cc(CCc5cnc(Nc6c(C)nn(C)c6C)nc5)c(F)c(OC)c4)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is VVSJOMMVFLEYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N12O4/c1-24(56-23-33(22-51-56)52-41-47-18-27(19-48-41)8-10-29-14-31(39(57)45-4)16-34(59-6)36(29)43)12-13-46-40(58)32-15-30(37(44)35(17-32)60-7)11-9-28-20-49-42(50-21-28)53-38-25(2)54-55(5)26(38)3/h14-24H,8-13H2,1-7H3,(H,45,57)(H,46,58)(H,47,48,52)(H,49,50,53).
What are the key properties of 4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-fluoro-3-[2-[2-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 822.92 g/mol, XLogP of 5.91, 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-[[1-[4-[[4-fluoro-3-methoxy-5-[2-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzoyl]amino]butan-2-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130206780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).