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-(trifluoromethyl)benzamide

C46H43F3N8O3 — CID 157399113

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-(trifluoromethyl)benzamide
SMILESCc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4cccc(C(F)(F)F)c4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C27H23F3N4O2.C19H20N4O/c1-16-9-10-20-22(13-16)32-24(21-7-2-3-8-23(21)35)33-25(20)34-12-11-19(15-34)31-26(36)17-5-4-6-18(14-17)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/h2-10,13-14,19,35H,11-12,15H2,1H3,(H,31,36);2-7,10,13,24H,8-9,11,20H2,1H3/t19-;13-/m11/s1
InChIKeyBMXXWNUZAAJGQM-IFAHCUKMSA-N
MW812.90 g/mol
LogP8.19
Rot. Bonds6

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-(trifluoromethyl)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-(trifluoromethyl)benzamide (PubChem CID 157399113) has the molecular formula C46H43F3N8O3 and a molecular weight of 812.90 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-(trifluoromethyl)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-(trifluoromethyl)benzamide
PubChem CID157399113
Molecular FormulaC46H43F3N8O3
Molecular Weight812.90 g/mol
Exact Mass812.34
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-(trifluoromethyl)benzamide
SMILESCc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4cccc(C(F)(F)F)c4)C3)nc(-c3ccccc3O)nc2c1
InChIInChI=1S/C27H23F3N4O2.C19H20N4O/c1-16-9-10-20-22(13-16)32-24(21-7-2-3-8-23(21)35)33-25(20)34-12-11-19(15-34)31-26(36)17-5-4-6-18(14-17)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/h2-10,13-14,19,35H,11-12,15H2,1H3,(H,31,36);2-7,10,13,24H,8-9,11,20H2,1H3/t19-;13-/m11/s1
InChIKeyBMXXWNUZAAJGQM-IFAHCUKMSA-N
XLogP8.19
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.90
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

IMD-biphenylB
CID 163196239
IMD-biphenylA
CID 163323743
IMD-biphenylC
CID 163323744
[6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727564
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
2,2,2-trifluoro-N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 136105023
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
2-chloro-6-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]benzamide
CID 136121361
N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 136121385
N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzamide
CID 136121390
4-fluoro-N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 136121392

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-(trifluoromethyl)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-(trifluoromethyl)benzamide (CID 157399113) 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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)benzamide is Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1.Cc1ccc2c(N3CC[C@@H](NC(=O)c4cccc(C(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-(trifluoromethyl)benzamide?
The InChIKey is BMXXWNUZAAJGQM-IFAHCUKMSA-N. The full InChI is InChI=1S/C27H23F3N4O2.C19H20N4O/c1-16-9-10-20-22(13-16)32-24(21-7-2-3-8-23(21)35)33-25(20)34-12-11-19(15-34)31-26(36)17-5-4-6-18(14-17)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/h2-10,13-14,19,35H,11-12,15H2,1H3,(H,31,36);2-7,10,13,24H,8-9,11,20H2,1H3/t19-;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-(trifluoromethyl)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-(trifluoromethyl)benzamide has a molecular weight of 812.90 g/mol, XLogP of 8.19, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 157399113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).