4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol

C19H23ClN6O — CID 127048435

IUPAC4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol
SMILESOCCCCNc1nccc(NCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C19H23ClN6O/c20-14-3-4-15-16(5-8-21-17(15)13-14)22-10-11-23-18-6-9-25-19(26-18)24-7-1-2-12-27/h3-6,8-9,13,27H,1-2,7,10-12H2,(H,21,22)(H2,23,24,25,26)
InChIKeyZLRKGMRIBSGTSV-UHFFFAOYSA-N
MW386.89 g/mol
LogP3.39
Rot. Bonds10

About 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol

4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol (PubChem CID 127048435) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol
PubChem CID127048435
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol
SMILESOCCCCNc1nccc(NCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C19H23ClN6O/c20-14-3-4-15-16(5-8-21-17(15)13-14)22-10-11-23-18-6-9-25-19(26-18)24-7-1-2-12-27/h3-6,8-9,13,27H,1-2,7,10-12H2,(H,21,22)(H2,23,24,25,26)
InChIKeyZLRKGMRIBSGTSV-UHFFFAOYSA-N
XLogP3.39
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol with MolForge

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Related Compounds

2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine
CID 163709350
5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
CID 71735482
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 155811673
N-butyl-7-chloroquinolin-4-amine
CID 10037042
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]pyrimidine-2,4,6-triamine
CID 71508321
2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 163858785
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
N-(7-chloroquinolin-4-yl)-N'-(1,5-naphthyridin-4-yl)butane-1,4-diamine
CID 155559378

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol?
The IUPAC name of 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol (CID 127048435) is 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol is OCCCCNc1nccc(NCCNc2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol?
The InChIKey is ZLRKGMRIBSGTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O/c20-14-3-4-15-16(5-8-21-17(15)13-14)22-10-11-23-18-6-9-25-19(26-18)24-7-1-2-12-27/h3-6,8-9,13,27H,1-2,7,10-12H2,(H,21,22)(H2,23,24,25,26).
What are the key properties of 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol?
4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol has a molecular weight of 386.89 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 127048435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).