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

C30H34F3N7O2 — CID 137351879

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3OC)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C30H34F3N7O2/c1-4-17-11-18(12-20-16-35-29(38-28(17)20)36-23-8-6-22(34)7-9-23)24-15-26(39-40(24)2)37-27(41)14-19-13-21(30(31,32)33)5-10-25(19)42-3/h5,10-13,15-16,22-23H,4,6-9,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41)
InChIKeyOIQAPJMVQFMMTR-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.48
Rot. Bonds8

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

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 137351879) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
PubChem CID137351879
Molecular FormulaC30H34F3N7O2
Molecular Weight581.64 g/mol
Exact Mass581.27
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3OC)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C30H34F3N7O2/c1-4-17-11-18(12-20-16-35-29(38-28(17)20)36-23-8-6-22(34)7-9-23)24-15-26(39-40(24)2)37-27(41)14-19-13-21(30(31,32)33)5-10-25(19)42-3/h5,10-13,15-16,22-23H,4,6-9,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41)
InChIKeyOIQAPJMVQFMMTR-UHFFFAOYSA-N
XLogP5.48
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.48
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)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide (CID 137351879) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3OC)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-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OIQAPJMVQFMMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-4-17-11-18(12-20-16-35-29(38-28(17)20)36-23-8-6-22(34)7-9-23)24-15-26(39-40(24)2)37-27(41)14-19-13-21(30(31,32)33)5-10-25(19)42-3/h5,10-13,15-16,22-23H,4,6-9,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 581.64 g/mol, XLogP of 5.48, 8 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)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137351879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).