4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol

C22H29ClN6O — CID 71735479

IUPAC4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol
SMILESCc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCO)n1
InChIInChI=1S/C22H29ClN6O/c1-16-14-21(29-22(28-16)27-11-4-5-13-30)26-10-3-2-9-24-19-8-12-25-20-15-17(23)6-7-18(19)20/h6-8,12,14-15,30H,2-5,9-11,13H2,1H3,(H,24,25)(H2,26,27,28,29)
InChIKeyJNKSWTFECGVZCV-UHFFFAOYSA-N
MW428.97 g/mol
LogP4.48
Rot. Bonds12

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

4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol (PubChem CID 71735479) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol
PubChem CID71735479
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol
SMILESCc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCO)n1
InChIInChI=1S/C22H29ClN6O/c1-16-14-21(29-22(28-16)27-11-4-5-13-30)26-10-3-2-9-24-19-8-12-25-20-15-17(23)6-7-18(19)20/h6-8,12,14-15,30H,2-5,9-11,13H2,1H3,(H,24,25)(H2,26,27,28,29)
InChIKeyJNKSWTFECGVZCV-UHFFFAOYSA-N
XLogP4.48
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 54.48
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 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol?
The IUPAC name of 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol (CID 71735479) is 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol is Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCO)n1.
What is the InChIKey of 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol?
The InChIKey is JNKSWTFECGVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-16-14-21(29-22(28-16)27-11-4-5-13-30)26-10-3-2-9-24-19-8-12-25-20-15-17(23)6-7-18(19)20/h6-8,12,14-15,30H,2-5,9-11,13H2,1H3,(H,24,25)(H2,26,27,28,29).
What are the key properties of 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol?
4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol has a molecular weight of 428.97 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71735479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).