[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate

C35H38F3N5O3 — CID 91510457

IUPAC[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate
SMILESCc1ccc(-c2cc(OC(=O)N(C)c3cc(F)ccc3F)nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(C)c1C
InChIInChI=1S/C35H38F3N5O3/c1-22-9-12-27(24(3)23(22)2)30-21-33(46-35(44)42(4)31-19-25(36)10-13-28(31)37)41-34(40-30)39-26-11-14-32(29(38)20-26)45-18-8-17-43-15-6-5-7-16-43/h9-14,19-21H,5-8,15-18H2,1-4H3,(H,39,40,41)
InChIKeyVKEISEXRMCROFK-UHFFFAOYSA-N
MW633.72 g/mol
LogP8.12
Rot. Bonds10

About [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate

[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate (PubChem CID 91510457) has the molecular formula C35H38F3N5O3 and a molecular weight of 633.72 g/mol. Its IUPAC name is [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate
PubChem CID91510457
Molecular FormulaC35H38F3N5O3
Molecular Weight633.72 g/mol
Exact Mass633.29
IUPAC Name[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate
SMILESCc1ccc(-c2cc(OC(=O)N(C)c3cc(F)ccc3F)nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(C)c1C
InChIInChI=1S/C35H38F3N5O3/c1-22-9-12-27(24(3)23(22)2)30-21-33(46-35(44)42(4)31-19-25(36)10-13-28(31)37)41-34(40-30)39-26-11-14-32(29(38)20-26)45-18-8-17-43-15-6-5-7-16-43/h9-14,19-21H,5-8,15-18H2,1-4H3,(H,39,40,41)
InChIKeyVKEISEXRMCROFK-UHFFFAOYSA-N
XLogP8.12
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate (CID 91510457) is [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate is Cc1ccc(-c2cc(OC(=O)N(C)c3cc(F)ccc3F)nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(C)c1C.
What is the InChIKey of [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate?
The InChIKey is VKEISEXRMCROFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O3/c1-22-9-12-27(24(3)23(22)2)30-21-33(46-35(44)42(4)31-19-25(36)10-13-28(31)37)41-34(40-30)39-26-11-14-32(29(38)20-26)45-18-8-17-43-15-6-5-7-16-43/h9-14,19-21H,5-8,15-18H2,1-4H3,(H,39,40,41).
What are the key properties of [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate?
[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate has a molecular weight of 633.72 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-difluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 91510457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).