(2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol

C33H37N7O3 — CID 167696993

IUPAC(2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol
SMILESCC[C@@H](O)COc1cc(N)nc2cc(C3=CC=NC3)ccc12.C[C@@H](O)CNc1cc(N)nc2cc(C3=CC=NC3)ccc12
InChIInChI=1S/C17H19N3O2.C16H18N4O/c1-2-13(21)10-22-16-8-17(18)20-15-7-11(3-4-14(15)16)12-5-6-19-9-12;1-10(21)8-19-14-7-16(17)20-15-6-11(2-3-13(14)15)12-4-5-18-9-12/h3-8,13,21H,2,9-10H2,1H3,(H2,18,20);2-7,10,21H,8-9H2,1H3,(H3,17,19,20)/t13-;10-/m11/s1
InChIKeyXUMDDVKLIBAHAL-RFSBDEKTSA-N
MW579.71 g/mol
LogP4.51
Rot. Bonds9

About (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol

(2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol (PubChem CID 167696993) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol
PubChem CID167696993
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Name(2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol
SMILESCC[C@@H](O)COc1cc(N)nc2cc(C3=CC=NC3)ccc12.C[C@@H](O)CNc1cc(N)nc2cc(C3=CC=NC3)ccc12
InChIInChI=1S/C17H19N3O2.C16H18N4O/c1-2-13(21)10-22-16-8-17(18)20-15-7-11(3-4-14(15)16)12-5-6-19-9-12;1-10(21)8-19-14-7-16(17)20-15-6-11(2-3-13(14)15)12-4-5-18-9-12/h3-8,13,21H,2,9-10H2,1H3,(H2,18,20);2-7,10,21H,8-9H2,1H3,(H3,17,19,20)/t13-;10-/m11/s1
InChIKeyXUMDDVKLIBAHAL-RFSBDEKTSA-N
XLogP4.51
TPSA164.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol 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

7-[[3-(Methylaminomethyl)phenoxy]methyl]quinolin-2-Amine
CID 91971384
7-[[5-(Methylaminomethyl)-3-pyridinyl]oxymethyl]quinolin-2-amine
CID 91971389
1-[(2-Chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol
CID 44533484
1,3-Bis[(4-methoxyquinolin-2-yl)amino]propan-2-ol
CID 44533485
7-[[5-(Methylaminomethyl)-3-pyridinyl]oxymethyl]quinolin-2-amine;trihydrochloride
CID 127034913
4-[2-[2-[2-[2-(2-Aminoquinolin-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]quinolin-2-amine
CID 155559885
4-[2-[2-[2-[2-[2-[2-(2-Aminoquinolin-4-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]quinolin-2-amine
CID 156407706
4-[2-[2-(2-Aminoquinolin-4-yl)oxyethoxy]ethoxy]quinolin-2-amine
CID 156407758
US10633389, Example 39-1
CID 85472163
US10633389, Example 44-1
CID 85472301
US10633389, Example 53-1
CID 85472561
US10633389, Example 616-1a
CID 118881319

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol?
The IUPAC name of (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol (CID 167696993) is (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol.
What is the SMILES notation for (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol?
The canonical SMILES for (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol is CC[C@@H](O)COc1cc(N)nc2cc(C3=CC=NC3)ccc12.C[C@@H](O)CNc1cc(N)nc2cc(C3=CC=NC3)ccc12.
What is the InChIKey of (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol?
The InChIKey is XUMDDVKLIBAHAL-RFSBDEKTSA-N. The full InChI is InChI=1S/C17H19N3O2.C16H18N4O/c1-2-13(21)10-22-16-8-17(18)20-15-7-11(3-4-14(15)16)12-5-6-19-9-12;1-10(21)8-19-14-7-16(17)20-15-6-11(2-3-13(14)15)12-4-5-18-9-12/h3-8,13,21H,2,9-10H2,1H3,(H2,18,20);2-7,10,21H,8-9H2,1H3,(H3,17,19,20)/t13-;10-/m11/s1.
What are the key properties of (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol?
(2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol has a molecular weight of 579.71 g/mol, XLogP of 4.51, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]amino]propan-2-ol;(2R)-1-[2-amino-7-(2H-pyrrol-3-yl)quinolin-4-yl]oxybutan-2-ol is sourced from PubChem (CID 167696993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).