2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide

C42H43F3N8O4 — CID 160671734

IUPAC2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(O)(C(=O)NC1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1)C(F)(F)F.NC1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1
InChIInChI=1S/C23H23F3N4O3.C19H20N4O/c1-22(33,23(24,25)26)21(32)27-14-10-12-30(13-11-14)20-15-6-2-4-8-17(15)28-19(29-20)16-7-3-5-9-18(16)31;20-13-9-11-23(12-10-13)19-14-5-1-3-7-16(14)21-18(22-19)15-6-2-4-8-17(15)24/h2-9,14,31,33H,10-13H2,1H3,(H,27,32);1-8,13,24H,9-12,20H2
InChIKeyRMZZBEFXZRCUJP-UHFFFAOYSA-N
MW780.85 g/mol
LogP6.33
Rot. Bonds6

About 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide

2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide (PubChem CID 160671734) has the molecular formula C42H43F3N8O4 and a molecular weight of 780.85 g/mol. Its IUPAC name is 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide
PubChem CID160671734
Molecular FormulaC42H43F3N8O4
Molecular Weight780.85 g/mol
Exact Mass780.34
IUPAC Name2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(O)(C(=O)NC1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1)C(F)(F)F.NC1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1
InChIInChI=1S/C23H23F3N4O3.C19H20N4O/c1-22(33,23(24,25)26)21(32)27-14-10-12-30(13-11-14)20-15-6-2-4-8-17(15)28-19(29-20)16-7-3-5-9-18(16)31;20-13-9-11-23(12-10-13)19-14-5-1-3-7-16(14)21-18(22-19)15-6-2-4-8-17(15)24/h2-9,14,31,33H,10-13H2,1H3,(H,27,32);1-8,13,24H,9-12,20H2
InChIKeyRMZZBEFXZRCUJP-UHFFFAOYSA-N
XLogP6.33
TPSA173.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide with MolForge

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Related Compounds

1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidine-4-carboxamide
CID 135984596
4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide
CID 136029365
(3S,4aS,8aS)-N-tert-butyl-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 136029372
4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-1-phenylpiperazin-2-one
CID 136104895
4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 136104910
2,2,2-trifluoro-N-[(3S)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 136104982
[1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 136105010
2,2,2-trifluoro-N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 136105023
N,N-diethyl-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidine-4-carboxamide
CID 136105121
[1-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 136105187
4-[6-Fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-2-one
CID 136105286
(3S,4aS,8aR)-N-tert-butyl-2-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 136105340

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide (CID 160671734) is 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide is CC(O)(C(=O)NC1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1)C(F)(F)F.NC1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1.
What is the InChIKey of 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide?
The InChIKey is RMZZBEFXZRCUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3.C19H20N4O/c1-22(33,23(24,25)26)21(32)27-14-10-12-30(13-11-14)20-15-6-2-4-8-17(15)28-19(29-20)16-7-3-5-9-18(16)31;20-13-9-11-23(12-10-13)19-14-5-1-3-7-16(14)21-18(22-19)15-6-2-4-8-17(15)24/h2-9,14,31,33H,10-13H2,1H3,(H,27,32);1-8,13,24H,9-12,20H2.
What are the key properties of 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide?
2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide has a molecular weight of 780.85 g/mol, XLogP of 6.33, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]phenol;3,3,3-trifluoro-2-hydroxy-N-[1-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 160671734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).