N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

C37H41Cl2FN6O5 — CID 69063619

IUPACN-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C37H41Cl2FN6O5/c1-4-46(5-2)36(48)24-13-15-31(32(21-24)49-3)51-35-26(34(47)43-33-27(38)11-9-12-28(33)39)23-41-37(44-35)42-25-14-16-30(29(40)22-25)50-20-10-19-45-17-7-6-8-18-45/h9,11-16,21-23H,4-8,10,17-20H2,1-3H3,(H,43,47)(H,41,42,44)
InChIKeyUGWNWQONRVDXHQ-UHFFFAOYSA-N
MW739.68 g/mol
LogP8.46
Rot. Bonds15

About N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide

N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 69063619) has the molecular formula C37H41Cl2FN6O5 and a molecular weight of 739.68 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
PubChem CID69063619
Molecular FormulaC37H41Cl2FN6O5
Molecular Weight739.68 g/mol
Exact Mass738.25
IUPAC NameN-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C37H41Cl2FN6O5/c1-4-46(5-2)36(48)24-13-15-31(32(21-24)49-3)51-35-26(34(47)43-33-27(38)11-9-12-28(33)39)23-41-37(44-35)42-25-14-16-30(29(40)22-25)50-20-10-19-45-17-7-6-8-18-45/h9,11-16,21-23H,4-8,10,17-20H2,1-3H3,(H,43,47)(H,41,42,44)
InChIKeyUGWNWQONRVDXHQ-UHFFFAOYSA-N
XLogP8.46
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.68
LogP ≤ 58.46
H-Bond Donors ≤ 52
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 N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide (CID 69063619) is N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c(OC)c1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?
The InChIKey is UGWNWQONRVDXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2FN6O5/c1-4-46(5-2)36(48)24-13-15-31(32(21-24)49-3)51-35-26(34(47)43-33-27(38)11-9-12-28(33)39)23-41-37(44-35)42-25-14-16-30(29(40)22-25)50-20-10-19-45-17-7-6-8-18-45/h9,11-16,21-23H,4-8,10,17-20H2,1-3H3,(H,43,47)(H,41,42,44).
What are the key properties of N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide?
N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 739.68 g/mol, XLogP of 8.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69063619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).