2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide

C44H39F3N8O4 — CID 160880378

IUPAC2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
SMILESN[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1.O=C(N[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)C(O)c1ccc(F)cc1
InChIInChI=1S/C26H22F2N4O3.C18H17FN4O/c27-16-7-5-15(6-8-16)23(34)26(35)29-18-11-12-32(14-18)25-20-13-17(28)9-10-21(20)30-24(31-25)19-3-1-2-4-22(19)33;19-11-5-6-15-14(9-11)18(23-8-7-12(20)10-23)22-17(21-15)13-3-1-2-4-16(13)24/h1-10,13,18,23,33-34H,11-12,14H2,(H,29,35);1-6,9,12,24H,7-8,10,20H2/t18-,23?;12-/m11/s1
InChIKeySMYKBDUDTLUKTQ-SCMRFETASA-N
MW800.84 g/mol
LogP6.39
Rot. Bonds7

About 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide

2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide (PubChem CID 160880378) has the molecular formula C44H39F3N8O4 and a molecular weight of 800.84 g/mol. Its IUPAC name is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
PubChem CID160880378
Molecular FormulaC44H39F3N8O4
Molecular Weight800.84 g/mol
Exact Mass800.30
IUPAC Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
SMILESN[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1.O=C(N[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)C(O)c1ccc(F)cc1
InChIInChI=1S/C26H22F2N4O3.C18H17FN4O/c27-16-7-5-15(6-8-16)23(34)26(35)29-18-11-12-32(14-18)25-20-13-17(28)9-10-21(20)30-24(31-25)19-3-1-2-4-22(19)33;19-11-5-6-15-14(9-11)18(23-8-7-12(20)10-23)22-17(21-15)13-3-1-2-4-16(13)24/h1-10,13,18,23,33-34H,11-12,14H2,(H,29,35);1-6,9,12,24H,7-8,10,20H2/t18-,23?;12-/m11/s1
InChIKeySMYKBDUDTLUKTQ-SCMRFETASA-N
XLogP6.39
TPSA173.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.84
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide with MolForge

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Related Compounds

bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride
CID 160664254
oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 143198649
tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 136658391
2-hydroxy-N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 143198505
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;oxan-2-ylmethyl N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 159340061
1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 135984599
bis((2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one);hydrochloride
CID 158205493
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;pyridine-4-carboxamide
CID 143244744
ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876
(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
CID 161039660
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;2-methylpropyl carbamate
CID 143465403
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]phenol;N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]-3-methylbutanamide
CID 161090945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?
The IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide (CID 160880378) is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide.
What is the SMILES notation for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?
The canonical SMILES for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide is N[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1.O=C(N[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)C(O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?
The InChIKey is SMYKBDUDTLUKTQ-SCMRFETASA-N. The full InChI is InChI=1S/C26H22F2N4O3.C18H17FN4O/c27-16-7-5-15(6-8-16)23(34)26(35)29-18-11-12-32(14-18)25-20-13-17(28)9-10-21(20)30-24(31-25)19-3-1-2-4-22(19)33;19-11-5-6-15-14(9-11)18(23-8-7-12(20)10-23)22-17(21-15)13-3-1-2-4-16(13)24/h1-10,13,18,23,33-34H,11-12,14H2,(H,29,35);1-6,9,12,24H,7-8,10,20H2/t18-,23?;12-/m11/s1.
What are the key properties of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide has a molecular weight of 800.84 g/mol, XLogP of 6.39, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 160880378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).