4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide

C38H45ClFN7O5 — CID 69062514

IUPAC4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1ccc(Oc2nc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(Cl)c1
InChIInChI=1S/C38H45ClFN7O5/c1-24(2)47-16-14-46(15-17-47)18-20-51-33-12-10-28(22-31(33)40)43-38-42-23-29(36(49)44-34-25(3)7-6-8-26(34)4)37(45-38)52-32-11-9-27(21-30(32)39)35(48)41-13-19-50-5/h6-12,21-24H,13-20H2,1-5H3,(H,41,48)(H,44,49)(H,42,43,45)
InChIKeyNQGBIDTWZGTGLP-UHFFFAOYSA-N
MW734.27 g/mol
LogP6.46
Rot. Bonds15

About 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide

4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 69062514) has the molecular formula C38H45ClFN7O5 and a molecular weight of 734.27 g/mol. Its IUPAC name is 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide
PubChem CID69062514
Molecular FormulaC38H45ClFN7O5
Molecular Weight734.27 g/mol
Exact Mass733.32
IUPAC Name4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1ccc(Oc2nc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(Cl)c1
InChIInChI=1S/C38H45ClFN7O5/c1-24(2)47-16-14-46(15-17-47)18-20-51-33-12-10-28(22-31(33)40)43-38-42-23-29(36(49)44-34-25(3)7-6-8-26(34)4)37(45-38)52-32-11-9-27(21-30(32)39)35(48)41-13-19-50-5/h6-12,21-24H,13-20H2,1-5H3,(H,41,48)(H,44,49)(H,42,43,45)
InChIKeyNQGBIDTWZGTGLP-UHFFFAOYSA-N
XLogP6.46
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.27
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide (CID 69062514) is 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide is COCCNC(=O)c1ccc(Oc2nc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)ncc2C(=O)Nc2c(C)cccc2C)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide?
The InChIKey is NQGBIDTWZGTGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClFN7O5/c1-24(2)47-16-14-46(15-17-47)18-20-51-33-12-10-28(22-31(33)40)43-38-42-23-29(36(49)44-34-25(3)7-6-8-26(34)4)37(45-38)52-32-11-9-27(21-30(32)39)35(48)41-13-19-50-5/h6-12,21-24H,13-20H2,1-5H3,(H,41,48)(H,44,49)(H,42,43,45).
What are the key properties of 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide?
4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 734.27 g/mol, XLogP of 6.46, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(2-methoxyethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69062514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).