5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol

C21H27ClN6O — CID 71735482

IUPAC5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCCO)n1
InChIInChI=1S/C21H27ClN6O/c1-15-13-20(28-21(27-15)26-8-3-2-4-12-29)25-11-10-24-18-7-9-23-19-14-16(22)5-6-17(18)19/h5-7,9,13-14,29H,2-4,8,10-12H2,1H3,(H,23,24)(H2,25,26,27,28)
InChIKeySYAODEUEQUZWEX-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.09
Rot. Bonds11

About 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol

5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol (PubChem CID 71735482) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
PubChem CID71735482
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCCO)n1
InChIInChI=1S/C21H27ClN6O/c1-15-13-20(28-21(27-15)26-8-3-2-4-12-29)25-11-10-24-18-7-9-23-19-14-16(22)5-6-17(18)19/h5-7,9,13-14,29H,2-4,8,10-12H2,1H3,(H,23,24)(H2,25,26,27,28)
InChIKeySYAODEUEQUZWEX-UHFFFAOYSA-N
XLogP4.09
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol with MolForge

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Related Compounds

4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol
CID 127048435
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794
7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine
CID 162259942
2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine
CID 163709350
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)butane-1,4-diamine
CID 70691269
bis(7-chloro-N-[5-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]pentyl]quinolin-4-amine);tris(7-chloro-N-[3-[4-methyl-6-[(4-methylphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine);bis(2-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine)
CID 159199355
[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 155807481
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidine-2,4,6-triamine
CID 71508321
6-[(7-methoxyquinolin-4-yl)amino]hexan-1-ol
CID 21424689

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol (CID 71735482) is 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol is Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCCO)n1.
What is the InChIKey of 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol?
The InChIKey is SYAODEUEQUZWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-15-13-20(28-21(27-15)26-8-3-2-4-12-29)25-11-10-24-18-7-9-23-19-14-16(22)5-6-17(18)19/h5-7,9,13-14,29H,2-4,8,10-12H2,1H3,(H,23,24)(H2,25,26,27,28).
What are the key properties of 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol?
5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol has a molecular weight of 414.94 g/mol, XLogP of 4.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 71735482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).