2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide

C46H43F3N8O4 — CID 159779838

IUPAC2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide
SMILESCc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4cccc(OC(F)(F)F)c4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C27H23F3N4O3.C19H20N4O/c1-16-9-10-20-22(13-16)32-24(21-7-2-3-8-23(21)35)33-25(20)34-12-11-18(15-34)31-26(36)17-5-4-6-19(14-17)37-27(28,29)30;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-10,13-14,18,35H,11-12,15H2,1H3,(H,31,36);2-7,10,13,24H,8-9,11,20H2,1H3/t18-;13-/m11/s1
InChIKeyNHFFLIFVFWIDAM-ZJZTULSYSA-N
MW828.90 g/mol
LogP8.07
Rot. Bonds7

About 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide

2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 159779838) has the molecular formula C46H43F3N8O4 and a molecular weight of 828.90 g/mol. Its IUPAC name is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide
PubChem CID159779838
Molecular FormulaC46H43F3N8O4
Molecular Weight828.90 g/mol
Exact Mass828.34
IUPAC Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide
SMILESCc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4cccc(OC(F)(F)F)c4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C27H23F3N4O3.C19H20N4O/c1-16-9-10-20-22(13-16)32-24(21-7-2-3-8-23(21)35)33-25(20)34-12-11-18(15-34)31-26(36)17-5-4-6-19(14-17)37-27(28,29)30;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-10,13-14,18,35H,11-12,15H2,1H3,(H,31,36);2-7,10,13,24H,8-9,11,20H2,1H3/t18-;13-/m11/s1
InChIKeyNHFFLIFVFWIDAM-ZJZTULSYSA-N
XLogP8.07
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 58.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

US8653087, III-431
CID 68036222
6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-[(1-methylpiperidin-4-yl)amino]-N-(4-pyrrolidin-1-ylbutyl)quinazoline-7-carboxamide
CID 155532811
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide
CID 10163271
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(trifluoromethoxy)benzamide
CID 57714681
2-amino-N-[3-[3-[5-cyano-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
CID 59496571
2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide
CID 59496636
2-amino-4-(4-methylpiperazin-1-yl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]quinazoline-7-carboxamide
CID 68758181
2-amino-N-[1-(dimethylamino)-1-oxo-3-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]propan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
CID 70854187
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
CID 77397913
2-amino-N-[3-[3-[5-amino-2-(trifluoromethyl)phenoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
CID 89035586
3-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]benzamide
CID 136121327
3-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 136121329

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide (CID 159779838) is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide is Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4cccc(OC(F)(F)F)c4)C3)nc(-c3ccccc3O)nc2c1.
What is the InChIKey of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is NHFFLIFVFWIDAM-ZJZTULSYSA-N. The full InChI is InChI=1S/C27H23F3N4O3.C19H20N4O/c1-16-9-10-20-22(13-16)32-24(21-7-2-3-8-23(21)35)33-25(20)34-12-11-18(15-34)31-26(36)17-5-4-6-19(14-17)37-27(28,29)30;1-12-6-7-14-16(10-12)21-18(15-4-2-3-5-17(15)24)22-19(14)23-9-8-13(20)11-23/h2-10,13-14,18,35H,11-12,15H2,1H3,(H,31,36);2-7,10,13,24H,8-9,11,20H2,1H3/t18-;13-/m11/s1.
What are the key properties of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide?
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 828.90 g/mol, XLogP of 8.07, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 159779838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).