N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide

C33H41F3N8O2 — CID 137352555

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(OCCCNC)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C33H41F3N8O2/c1-4-21-16-22(17-23-19-39-32(42-31(21)23)40-25-9-7-24(37)8-10-25)27-18-29(43-44(27)3)41-30(45)15-20-6-11-28(46-13-5-12-38-2)26(14-20)33(34,35)36/h6,11,14,16-19,24-25,38H,4-5,7-10,12-13,15,37H2,1-3H3,(H,39,40,42)(H,41,43,45)
InChIKeyCSDWHYOEIRLYRE-UHFFFAOYSA-N
MW638.74 g/mol
LogP5.46
Rot. Bonds12

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137352555) has the molecular formula C33H41F3N8O2 and a molecular weight of 638.74 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID137352555
Molecular FormulaC33H41F3N8O2
Molecular Weight638.74 g/mol
Exact Mass638.33
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(OCCCNC)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C33H41F3N8O2/c1-4-21-16-22(17-23-19-39-32(42-31(21)23)40-25-9-7-24(37)8-10-25)27-18-29(43-44(27)3)41-30(45)15-20-6-11-28(46-13-5-12-38-2)26(14-20)33(34,35)36/h6,11,14,16-19,24-25,38H,4-5,7-10,12-13,15,37H2,1-3H3,(H,39,40,42)(H,41,43,45)
InChIKeyCSDWHYOEIRLYRE-UHFFFAOYSA-N
XLogP5.46
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 55.46
H-Bond Donors ≤ 54
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-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide (CID 137352555) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3ccc(OCCCNC)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CSDWHYOEIRLYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O2/c1-4-21-16-22(17-23-19-39-32(42-31(21)23)40-25-9-7-24(37)8-10-25)27-18-29(43-44(27)3)41-30(45)15-20-6-11-28(46-13-5-12-38-2)26(14-20)33(34,35)36/h6,11,14,16-19,24-25,38H,4-5,7-10,12-13,15,37H2,1-3H3,(H,39,40,42)(H,41,43,45).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 638.74 g/mol, XLogP of 5.46, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[3-(methylamino)propoxy]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).