N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide

C26H27F4N5O — CID 142231211

IUPACN-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCN(C)c1nc(NC2CC23CCC(NC(=O)c2cccc(C(F)(F)F)c2F)CC3)nc2ccccc12
InChIInChI=1S/C26H27F4N5O/c1-35(2)22-16-6-3-4-9-19(16)32-24(34-22)33-20-14-25(20)12-10-15(11-13-25)31-23(36)17-7-5-8-18(21(17)27)26(28,29)30/h3-9,15,20H,10-14H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKeyNODHJGRGLIQYMR-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.40
Rot. Bonds5

About N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 142231211) has the molecular formula C26H27F4N5O and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID142231211
Molecular FormulaC26H27F4N5O
Molecular Weight501.53 g/mol
Exact Mass501.22
IUPAC NameN-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCN(C)c1nc(NC2CC23CCC(NC(=O)c2cccc(C(F)(F)F)c2F)CC3)nc2ccccc12
InChIInChI=1S/C26H27F4N5O/c1-35(2)22-16-6-3-4-9-19(16)32-24(34-22)33-20-14-25(20)12-10-15(11-13-25)31-23(36)17-7-5-8-18(21(17)27)26(28,29)30/h3-9,15,20H,10-14H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKeyNODHJGRGLIQYMR-UHFFFAOYSA-N
XLogP5.40
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 142231211) is N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide is CN(C)c1nc(NC2CC23CCC(NC(=O)c2cccc(C(F)(F)F)c2F)CC3)nc2ccccc12.
What is the InChIKey of N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is NODHJGRGLIQYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O/c1-35(2)22-16-6-3-4-9-19(16)32-24(34-22)33-20-14-25(20)12-10-15(11-13-25)31-23(36)17-7-5-8-18(21(17)27)26(28,29)30/h3-9,15,20H,10-14H2,1-2H3,(H,31,36)(H,32,33,34).
What are the key properties of N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 501.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142231211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).