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

C35H40FN5O5 — CID 11843160

IUPAC(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C35H40FN5O5/c1-24-10-8-11-25(2)33(24)46-35(42)41(29-14-13-27(43-3)23-31(29)44-4)32-16-17-37-34(39-32)38-26-12-15-30(28(36)22-26)45-21-9-20-40-18-6-5-7-19-40/h8,10-17,22-23H,5-7,9,18-21H2,1-4H3,(H,37,38,39)
InChIKeyXCEDFZFYFQZOMX-UHFFFAOYSA-N
MW629.73 g/mol
LogP7.59
Rot. Bonds12

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 11843160) has the molecular formula C35H40FN5O5 and a molecular weight of 629.73 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
PubChem CID11843160
Molecular FormulaC35H40FN5O5
Molecular Weight629.73 g/mol
Exact Mass629.30
IUPAC Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C35H40FN5O5/c1-24-10-8-11-25(2)33(24)46-35(42)41(29-14-13-27(43-3)23-31(29)44-4)32-16-17-37-34(39-32)38-26-12-15-30(28(36)22-26)45-21-9-20-40-18-6-5-7-19-40/h8,10-17,22-23H,5-7,9,18-21H2,1-4H3,(H,37,38,39)
InChIKeyXCEDFZFYFQZOMX-UHFFFAOYSA-N
XLogP7.59
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 11843160) is (2,6-dimethylphenyl) 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-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is XCEDFZFYFQZOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O5/c1-24-10-8-11-25(2)33(24)46-35(42)41(29-14-13-27(43-3)23-31(29)44-4)32-16-17-37-34(39-32)38-26-12-15-30(28(36)22-26)45-21-9-20-40-18-6-5-7-19-40/h8,10-17,22-23H,5-7,9,18-21H2,1-4H3,(H,37,38,39).
What are the key properties of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 629.73 g/mol, XLogP of 7.59, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11843160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).