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

C30H34F3N7O2 — CID 162571349

IUPACN-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2C)cc2cnc(NCC3CCC(N)CC3)nc12
InChIInChI=1S/C30H34F3N7O2/c1-3-20-13-21(14-22-17-36-29(38-28(20)22)35-16-18-7-9-23(34)10-8-18)25-15-26(39-40(25)2)37-27(41)12-19-5-4-6-24(11-19)42-30(31,32)33/h4-6,11,13-15,17-18,23H,3,7-10,12,16,34H2,1-2H3,(H,35,36,38)(H,37,39,41)
InChIKeyQZFQRAFQAMFUBN-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.60
Rot. Bonds9

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

N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 162571349) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID162571349
Molecular FormulaC30H34F3N7O2
Molecular Weight581.64 g/mol
Exact Mass581.27
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2C)cc2cnc(NCC3CCC(N)CC3)nc12
InChIInChI=1S/C30H34F3N7O2/c1-3-20-13-21(14-22-17-36-29(38-28(20)22)35-16-18-7-9-23(34)10-8-18)25-15-26(39-40(25)2)37-27(41)12-19-5-4-6-24(11-19)42-30(31,32)33/h4-6,11,13-15,17-18,23H,3,7-10,12,16,34H2,1-2H3,(H,35,36,38)(H,37,39,41)
InChIKeyQZFQRAFQAMFUBN-UHFFFAOYSA-N
XLogP5.60
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 162571349) is N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2C)cc2cnc(NCC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is QZFQRAFQAMFUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-3-20-13-21(14-22-17-36-29(38-28(20)22)35-16-18-7-9-23(34)10-8-18)25-15-26(39-40(25)2)37-27(41)12-19-5-4-6-24(11-19)42-30(31,32)33/h4-6,11,13-15,17-18,23H,3,7-10,12,16,34H2,1-2H3,(H,35,36,38)(H,37,39,41).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 581.64 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 162571349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).