7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine

C25H34ClN5 — CID 162259942

IUPAC7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine
SMILESCCCCCCNc1nc(C)cc(CCCCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C25H34ClN5/c1-3-4-5-8-15-29-25-30-19(2)17-21(31-25)10-7-6-9-14-27-23-13-16-28-24-18-20(26)11-12-22(23)24/h11-13,16-18H,3-10,14-15H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyCAWIXCHTFUPTQQ-UHFFFAOYSA-N
MW440.04 g/mol
LogP6.80
Rot. Bonds13

About 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine

7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine (PubChem CID 162259942) has the molecular formula C25H34ClN5 and a molecular weight of 440.04 g/mol. Its IUPAC name is 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine
PubChem CID162259942
Molecular FormulaC25H34ClN5
Molecular Weight440.04 g/mol
Exact Mass439.25
IUPAC Name7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine
SMILESCCCCCCNc1nc(C)cc(CCCCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C25H34ClN5/c1-3-4-5-8-15-29-25-30-19(2)17-21(31-25)10-7-6-9-14-27-23-13-16-28-24-18-20(26)11-12-22(23)24/h11-13,16-18H,3-10,14-15H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyCAWIXCHTFUPTQQ-UHFFFAOYSA-N
XLogP6.80
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.04
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-7-chloroquinolin-4-amine
CID 10037042
5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
CID 71735482
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
7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine
CID 148561208
N-[6-[(7-chloroquinolin-4-yl)amino]hexyl]hexanamide
CID 42705893
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
1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 157148170
7-chloro-N-[3-[4-[3-(heptylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 11048809
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
N-(2-butoxyethyl)-7-chloroquinolin-4-amine
CID 61175681

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine (CID 162259942) is 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine is CCCCCCNc1nc(C)cc(CCCCCNc2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine?
The InChIKey is CAWIXCHTFUPTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5/c1-3-4-5-8-15-29-25-30-19(2)17-21(31-25)10-7-6-9-14-27-23-13-16-28-24-18-20(26)11-12-22(23)24/h11-13,16-18H,3-10,14-15H2,1-2H3,(H,27,28)(H,29,30,31).
What are the key properties of 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine?
7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine has a molecular weight of 440.04 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine is sourced from PubChem (CID 162259942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).