N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide

C34H37F3N6O3 — CID 77108320

IUPACN-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
SMILESCCN(CC)CCCNC(=O)c1ccc(C)c(NC(=O)c2ccc(Nc3ncc(C)c(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
InChIInChI=1S/C34H37F3N6O3/c1-5-43(6-2)19-7-18-38-31(44)26-9-8-22(3)29(20-26)41-32(45)25-10-14-27(15-11-25)40-33-39-21-23(4)30(42-33)24-12-16-28(17-13-24)46-34(35,36)37/h8-17,20-21H,5-7,18-19H2,1-4H3,(H,38,44)(H,41,45)(H,39,40,42)
InChIKeyRANZZDUWPIZINS-UHFFFAOYSA-N
MW634.70 g/mol
LogP7.12
Rot. Bonds13

About N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide

N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide (PubChem CID 77108320) has the molecular formula C34H37F3N6O3 and a molecular weight of 634.70 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
PubChem CID77108320
Molecular FormulaC34H37F3N6O3
Molecular Weight634.70 g/mol
Exact Mass634.29
IUPAC NameN-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
SMILESCCN(CC)CCCNC(=O)c1ccc(C)c(NC(=O)c2ccc(Nc3ncc(C)c(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
InChIInChI=1S/C34H37F3N6O3/c1-5-43(6-2)19-7-18-38-31(44)26-9-8-22(3)29(20-26)41-32(45)25-10-14-27(15-11-25)40-33-39-21-23(4)30(42-33)24-12-16-28(17-13-24)46-34(35,36)37/h8-17,20-21H,5-7,18-19H2,1-4H3,(H,38,44)(H,41,45)(H,39,40,42)
InChIKeyRANZZDUWPIZINS-UHFFFAOYSA-N
XLogP7.12
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide (CID 77108320) is N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide is CCN(CC)CCCNC(=O)c1ccc(C)c(NC(=O)c2ccc(Nc3ncc(C)c(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide?
The InChIKey is RANZZDUWPIZINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O3/c1-5-43(6-2)19-7-18-38-31(44)26-9-8-22(3)29(20-26)41-32(45)25-10-14-27(15-11-25)40-33-39-21-23(4)30(42-33)24-12-16-28(17-13-24)46-34(35,36)37/h8-17,20-21H,5-7,18-19H2,1-4H3,(H,38,44)(H,41,45)(H,39,40,42).
What are the key properties of N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide?
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide has a molecular weight of 634.70 g/mol, XLogP of 7.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide is sourced from PubChem (CID 77108320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).