N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine

C30H36F3N7O — CID 142488761

IUPACN-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)nn2C)cc2cnc(NC3CCCCC3)nc12.CN
InChIInChI=1S/C29H31F3N6O.CH5N/c1-3-19-14-20(15-21-17-33-28(36-27(19)21)34-23-7-5-4-6-8-23)24-16-25(37-38(24)2)35-26(39)13-18-9-11-22(12-10-18)29(30,31)32;1-2/h9-12,14-17,23H,3-8,13H2,1-2H3,(H,33,34,36)(H,35,37,39);2H2,1H3
InChIKeyIRGVIZUZFUPWSI-UHFFFAOYSA-N
MW567.66 g/mol
LogP6.11
Rot. Bonds7

About N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine

N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine (PubChem CID 142488761) has the molecular formula C30H36F3N7O and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine.

Molecular Properties

Compound NameN-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine
PubChem CID142488761
Molecular FormulaC30H36F3N7O
Molecular Weight567.66 g/mol
Exact Mass567.29
IUPAC NameN-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)nn2C)cc2cnc(NC3CCCCC3)nc12.CN
InChIInChI=1S/C29H31F3N6O.CH5N/c1-3-19-14-20(15-21-17-33-28(36-27(19)21)34-23-7-5-4-6-8-23)24-16-25(37-38(24)2)35-26(39)13-18-9-11-22(12-10-18)29(30,31)32;1-2/h9-12,14-17,23H,3-8,13H2,1-2H3,(H,33,34,36)(H,35,37,39);2H2,1H3
InChIKeyIRGVIZUZFUPWSI-UHFFFAOYSA-N
XLogP6.11
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine?
The IUPAC name of N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine (CID 142488761) is N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine.
What is the SMILES notation for N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine?
The canonical SMILES for N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine is CCc1cc(-c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)nn2C)cc2cnc(NC3CCCCC3)nc12.CN.
What is the InChIKey of N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine?
The InChIKey is IRGVIZUZFUPWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O.CH5N/c1-3-19-14-20(15-21-17-33-28(36-27(19)21)34-23-7-5-4-6-8-23)24-16-25(37-38(24)2)35-26(39)13-18-9-11-22(12-10-18)29(30,31)32;1-2/h9-12,14-17,23H,3-8,13H2,1-2H3,(H,33,34,36)(H,35,37,39);2H2,1H3.
What are the key properties of N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine?
N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine has a molecular weight of 567.66 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine is sourced from PubChem (CID 142488761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).