2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide

C38H48FN7O4 — CID 11273957

IUPAC2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
SMILESCCOc1ccccc1Oc1nc(Nc2ccc(OCCCN3CCN(CCN(C)C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C38H48FN7O4/c1-6-48-33-13-7-8-14-34(33)50-37-30(36(47)42-35-27(2)11-9-12-28(35)3)26-40-38(43-37)41-29-15-16-32(31(39)25-29)49-24-10-17-45-20-22-46(23-21-45)19-18-44(4)5/h7-9,11-16,25-26H,6,10,17-24H2,1-5H3,(H,42,47)(H,40,41,43)
InChIKeyHVQHEFNFDYREND-UHFFFAOYSA-N
MW685.85 g/mol
LogP6.37
Rot. Bonds16

About 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide

2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide (PubChem CID 11273957) has the molecular formula C38H48FN7O4 and a molecular weight of 685.85 g/mol. Its IUPAC name is 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
PubChem CID11273957
Molecular FormulaC38H48FN7O4
Molecular Weight685.85 g/mol
Exact Mass685.38
IUPAC Name2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
SMILESCCOc1ccccc1Oc1nc(Nc2ccc(OCCCN3CCN(CCN(C)C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C38H48FN7O4/c1-6-48-33-13-7-8-14-34(33)50-37-30(36(47)42-35-27(2)11-9-12-28(35)3)26-40-38(43-37)41-29-15-16-32(31(39)25-29)49-24-10-17-45-20-22-46(23-21-45)19-18-44(4)5/h7-9,11-16,25-26H,6,10,17-24H2,1-5H3,(H,42,47)(H,40,41,43)
InChIKeyHVQHEFNFDYREND-UHFFFAOYSA-N
XLogP6.37
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 56.37
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 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide (CID 11273957) is 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide is CCOc1ccccc1Oc1nc(Nc2ccc(OCCCN3CCN(CCN(C)C)CC3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?
The InChIKey is HVQHEFNFDYREND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN7O4/c1-6-48-33-13-7-8-14-34(33)50-37-30(36(47)42-35-27(2)11-9-12-28(35)3)26-40-38(43-37)41-29-15-16-32(31(39)25-29)49-24-10-17-45-20-22-46(23-21-45)19-18-44(4)5/h7-9,11-16,25-26H,6,10,17-24H2,1-5H3,(H,42,47)(H,40,41,43).
What are the key properties of 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?
2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide has a molecular weight of 685.85 g/mol, XLogP of 6.37, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propoxy]-3-fluoroanilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 11273957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).