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

C37H42Cl2FN7O5 — CID 69066958

IUPACN-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C37H42Cl2FN7O5/c1-5-47(6-2)36(49)24-11-13-31(32(21-24)50-4)52-35-26(34(48)43-33-27(38)9-7-10-28(33)39)23-41-37(44-35)42-25-12-14-30(29(40)22-25)51-20-8-15-46-18-16-45(3)17-19-46/h7,9-14,21-23H,5-6,8,15-20H2,1-4H3,(H,43,48)(H,41,42,44)
InChIKeyXSWJRCVCISFANT-UHFFFAOYSA-N
MW754.69 g/mol
LogP7.22
Rot. Bonds15

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

N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 69066958) has the molecular formula C37H42Cl2FN7O5 and a molecular weight of 754.69 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
PubChem CID69066958
Molecular FormulaC37H42Cl2FN7O5
Molecular Weight754.69 g/mol
Exact Mass753.26
IUPAC NameN-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)ncc2C(=O)Nc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C37H42Cl2FN7O5/c1-5-47(6-2)36(49)24-11-13-31(32(21-24)50-4)52-35-26(34(48)43-33-27(38)9-7-10-28(33)39)23-41-37(44-35)42-25-12-14-30(29(40)22-25)51-20-8-15-46-18-16-45(3)17-19-46/h7,9-14,21-23H,5-6,8,15-20H2,1-4H3,(H,43,48)(H,41,42,44)
InChIKeyXSWJRCVCISFANT-UHFFFAOYSA-N
XLogP7.22
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.69
LogP ≤ 57.22
H-Bond Donors ≤ 52
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 N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (CID 69066958) is N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1ccc(Oc2nc(Nc3ccc(OCCCN4CCN(C)CC4)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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The InChIKey is XSWJRCVCISFANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2FN7O5/c1-5-47(6-2)36(49)24-11-13-31(32(21-24)50-4)52-35-26(34(48)43-33-27(38)9-7-10-28(33)39)23-41-37(44-35)42-25-12-14-30(29(40)22-25)51-20-8-15-46-18-16-45(3)17-19-46/h7,9-14,21-23H,5-6,8,15-20H2,1-4H3,(H,43,48)(H,41,42,44).
What are the key properties of N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 754.69 g/mol, XLogP of 7.22, 15 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69066958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).