1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol

C22H21ClN4O2 — CID 44533484

IUPAC1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol
SMILESCOc1cc(NCC(O)CNc2cc(Cl)nc3ccccc23)nc2ccccc12
InChIInChI=1S/C22H21ClN4O2/c1-29-20-11-22(27-18-9-5-3-7-16(18)20)25-13-14(28)12-24-19-10-21(23)26-17-8-4-2-6-15(17)19/h2-11,14,28H,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeyKTHFNEWXEHBINF-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.33
Rot. Bonds7

About 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol

1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol (PubChem CID 44533484) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol
PubChem CID44533484
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol
SMILESCOc1cc(NCC(O)CNc2cc(Cl)nc3ccccc23)nc2ccccc12
InChIInChI=1S/C22H21ClN4O2/c1-29-20-11-22(27-18-9-5-3-7-16(18)20)25-13-14(28)12-24-19-10-21(23)26-17-8-4-2-6-15(17)19/h2-11,14,28H,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeyKTHFNEWXEHBINF-UHFFFAOYSA-N
XLogP4.33
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol (CID 44533484) is 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol is COc1cc(NCC(O)CNc2cc(Cl)nc3ccccc23)nc2ccccc12.
What is the InChIKey of 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol?
The InChIKey is KTHFNEWXEHBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-29-20-11-22(27-18-9-5-3-7-16(18)20)25-13-14(28)12-24-19-10-21(23)26-17-8-4-2-6-15(17)19/h2-11,14,28H,12-13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol?
1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol has a molecular weight of 408.89 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-4-yl)amino]-3-[(4-methoxyquinolin-2-yl)amino]propan-2-ol is sourced from PubChem (CID 44533484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).