4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C42H40F2N12O5 — CID 130206755

IUPAC4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccn(CCNC(=O)c4cc(CCc5cnc(Nc6ccc7ncnn7c6)nc5)c(F)c(OC)c4)c(=O)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C42H40F2N12O5/c1-45-39(58)29-14-27(37(43)33(16-29)60-2)6-4-25-19-47-41(48-20-25)53-31-10-12-55(36(57)18-31)13-11-46-40(59)30-15-28(38(44)34(17-30)61-3)7-5-26-21-49-42(50-22-26)54-32-8-9-35-51-24-52-56(35)23-32/h8-10,12,14-24H,4-7,11,13H2,1-3H3,(H,45,58)(H,46,59)(H,47,48,53)(H,49,50,54)
InChIKeyLTCCVLMQIXXXSC-UHFFFAOYSA-N
MW830.86 g/mol
LogP4.61
Rot. Bonds17

About 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 130206755) has the molecular formula C42H40F2N12O5 and a molecular weight of 830.86 g/mol. Its IUPAC name is 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
PubChem CID130206755
Molecular FormulaC42H40F2N12O5
Molecular Weight830.86 g/mol
Exact Mass830.32
IUPAC Name4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccn(CCNC(=O)c4cc(CCc5cnc(Nc6ccc7ncnn7c6)nc5)c(F)c(OC)c4)c(=O)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C42H40F2N12O5/c1-45-39(58)29-14-27(37(43)33(16-29)60-2)6-4-25-19-47-41(48-20-25)53-31-10-12-55(36(57)18-31)13-11-46-40(59)30-15-28(38(44)34(17-30)61-3)7-5-26-21-49-42(50-22-26)54-32-8-9-35-51-24-52-56(35)23-32/h8-10,12,14-24H,4-7,11,13H2,1-3H3,(H,45,58)(H,46,59)(H,47,48,53)(H,49,50,54)
InChIKeyLTCCVLMQIXXXSC-UHFFFAOYSA-N
XLogP4.61
TPSA204.47 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.86
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-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-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 130206755) is 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccn(CCNC(=O)c4cc(CCc5cnc(Nc6ccc7ncnn7c6)nc5)c(F)c(OC)c4)c(=O)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
The InChIKey is LTCCVLMQIXXXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N12O5/c1-45-39(58)29-14-27(37(43)33(16-29)60-2)6-4-25-19-47-41(48-20-25)53-31-10-12-55(36(57)18-31)13-11-46-40(59)30-15-28(38(44)34(17-30)61-3)7-5-26-21-49-42(50-22-26)54-32-8-9-35-51-24-52-56(35)23-32/h8-10,12,14-24H,4-7,11,13H2,1-3H3,(H,45,58)(H,46,59)(H,47,48,53)(H,49,50,54).
What are the key properties of 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?
4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 830.86 g/mol, XLogP of 4.61, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-[2-[[1-[2-[[4-fluoro-3-methoxy-5-[2-[2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxo-4-pyridinyl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130206755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).