3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C42H48F2N12O4 — CID 130206779

IUPAC3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3cc(C(=O)NCCCn4ncc(Nc5ncc(CCc6cc(C(=O)NC)cc(OC)c6F)cn5)c4C)cc(OC)c3F)cn2)c(C)n1
InChIInChI=1S/C42H48F2N12O4/c1-7-55-24-34(25(2)54-55)53-42-49-21-28(22-50-42)10-12-30-16-32(18-36(60-6)38(30)44)40(58)46-13-8-14-56-26(3)33(23-51-56)52-41-47-19-27(20-48-41)9-11-29-15-31(39(57)45-4)17-35(59-5)37(29)43/h15-24H,7-14H2,1-6H3,(H,45,57)(H,46,58)(H,47,48,52)(H,49,50,53)
InChIKeyPRVIMNDHWVLQPP-UHFFFAOYSA-N
MW822.92 g/mol
LogP5.83
Rot. Bonds19

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

3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 130206779) has the molecular formula C42H48F2N12O4 and a molecular weight of 822.92 g/mol. Its IUPAC name is 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID130206779
Molecular FormulaC42H48F2N12O4
Molecular Weight822.92 g/mol
Exact Mass822.39
IUPAC Name3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3cc(C(=O)NCCCn4ncc(Nc5ncc(CCc6cc(C(=O)NC)cc(OC)c6F)cn5)c4C)cc(OC)c3F)cn2)c(C)n1
InChIInChI=1S/C42H48F2N12O4/c1-7-55-24-34(25(2)54-55)53-42-49-21-28(22-50-42)10-12-30-16-32(18-36(60-6)38(30)44)40(58)46-13-8-14-56-26(3)33(23-51-56)52-41-47-19-27(20-48-41)9-11-29-15-31(39(57)45-4)17-35(59-5)37(29)43/h15-24H,7-14H2,1-6H3,(H,45,57)(H,46,58)(H,47,48,52)(H,49,50,53)
InChIKeyPRVIMNDHWVLQPP-UHFFFAOYSA-N
XLogP5.83
TPSA187.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.92
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 130206779) is 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCn1cc(Nc2ncc(CCc3cc(C(=O)NCCCn4ncc(Nc5ncc(CCc6cc(C(=O)NC)cc(OC)c6F)cn5)c4C)cc(OC)c3F)cn2)c(C)n1.
What is the InChIKey of 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is PRVIMNDHWVLQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F2N12O4/c1-7-55-24-34(25(2)54-55)53-42-49-21-28(22-50-42)10-12-30-16-32(18-36(60-6)38(30)44)40(58)46-13-8-14-56-26(3)33(23-51-56)52-41-47-19-27(20-48-41)9-11-29-15-31(39(57)45-4)17-35(59-5)37(29)43/h15-24H,7-14H2,1-6H3,(H,45,57)(H,46,58)(H,47,48,52)(H,49,50,53).
What are the key properties of 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 822.92 g/mol, XLogP of 5.83, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[1-[3-[[3-[2-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 130206779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).