(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C35H40FN5O7 — CID 69060967

IUPAC(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(OC)cccc2OC)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C35H40FN5O7/c1-43-25-13-14-27(31(23-25)46-4)41(35(42)48-33-29(44-2)10-8-11-30(33)45-3)32-16-17-37-34(39-32)38-24-12-15-28(26(36)22-24)47-21-9-20-40-18-6-5-7-19-40/h8,10-17,22-23H,5-7,9,18-21H2,1-4H3,(H,37,38,39)
InChIKeyZBTGFBNKKWQZPA-UHFFFAOYSA-N
MW661.73 g/mol
LogP6.99
Rot. Bonds14

About (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 69060967) has the molecular formula C35H40FN5O7 and a molecular weight of 661.73 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
PubChem CID69060967
Molecular FormulaC35H40FN5O7
Molecular Weight661.73 g/mol
Exact Mass661.29
IUPAC Name(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(OC)cccc2OC)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C35H40FN5O7/c1-43-25-13-14-27(31(23-25)46-4)41(35(42)48-33-29(44-2)10-8-11-30(33)45-3)32-16-17-37-34(39-32)38-24-12-15-28(26(36)22-24)47-21-9-20-40-18-6-5-7-19-40/h8,10-17,22-23H,5-7,9,18-21H2,1-4H3,(H,37,38,39)
InChIKeyZBTGFBNKKWQZPA-UHFFFAOYSA-N
XLogP6.99
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066685
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066797
methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate
CID 69068513
[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
CID 91075162
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843159
2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
CID 69070141
(2,6-dimethylphenyl) N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[2-methoxy-4-[(E)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]carbamate
CID 69066242
[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
CID 69066666
(2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
CID 69067352
methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate
CID 69065672
(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 154456331
[6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91094780

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 69060967) is (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(OC)cccc2OC)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is ZBTGFBNKKWQZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O7/c1-43-25-13-14-27(31(23-25)46-4)41(35(42)48-33-29(44-2)10-8-11-30(33)45-3)32-16-17-37-34(39-32)38-24-12-15-28(26(36)22-24)47-21-9-20-40-18-6-5-7-19-40/h8,10-17,22-23H,5-7,9,18-21H2,1-4H3,(H,37,38,39).
What are the key properties of (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 661.73 g/mol, XLogP of 6.99, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69060967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).