6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol

C23H31ClN6O — CID 71735480

IUPAC6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol
SMILESOCCCCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C23H31ClN6O/c24-18-7-8-19-20(9-14-26-21(19)17-18)25-11-4-5-12-27-22-10-15-29-23(30-22)28-13-3-1-2-6-16-31/h7-10,14-15,17,31H,1-6,11-13,16H2,(H,25,26)(H2,27,28,29,30)
InChIKeyMPQUUEBZFSEJLV-UHFFFAOYSA-N
MW443.00 g/mol
LogP4.95
Rot. Bonds14

About 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol

6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol (PubChem CID 71735480) has the molecular formula C23H31ClN6O and a molecular weight of 443.00 g/mol. Its IUPAC name is 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol
PubChem CID71735480
Molecular FormulaC23H31ClN6O
Molecular Weight443.00 g/mol
Exact Mass442.22
IUPAC Name6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol
SMILESOCCCCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C23H31ClN6O/c24-18-7-8-19-20(9-14-26-21(19)17-18)25-11-4-5-12-27-22-10-15-29-23(30-22)28-13-3-1-2-6-16-31/h7-10,14-15,17,31H,1-6,11-13,16H2,(H,25,26)(H2,27,28,29,30)
InChIKeyMPQUUEBZFSEJLV-UHFFFAOYSA-N
XLogP4.95
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol?
The IUPAC name of 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol (CID 71735480) is 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol.
What is the SMILES notation for 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol?
The canonical SMILES for 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol is OCCCCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol?
The InChIKey is MPQUUEBZFSEJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O/c24-18-7-8-19-20(9-14-26-21(19)17-18)25-11-4-5-12-27-22-10-15-29-23(30-22)28-13-3-1-2-6-16-31/h7-10,14-15,17,31H,1-6,11-13,16H2,(H,25,26)(H2,27,28,29,30).
What are the key properties of 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol?
6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol has a molecular weight of 443.00 g/mol, XLogP of 4.95, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]hexan-1-ol is sourced from PubChem (CID 71735480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).