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

C27H29ClN4O — CID 148561208

IUPAC7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine
SMILESCOc1ccc(Cc2cc(C)nc(CCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C27H29ClN4O/c1-19-16-22(17-20-7-10-23(33-2)11-8-20)32-27(31-19)6-4-3-5-14-29-25-13-15-30-26-18-21(28)9-12-24(25)26/h7-13,15-16,18H,3-6,14,17H2,1-2H3,(H,29,30)
InChIKeyMVAHHDSVHJSHHC-UHFFFAOYSA-N
MW461.01 g/mol
LogP6.41
Rot. Bonds10

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

7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine (PubChem CID 148561208) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine
PubChem CID148561208
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine
SMILESCOc1ccc(Cc2cc(C)nc(CCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C27H29ClN4O/c1-19-16-22(17-20-7-10-23(33-2)11-8-20)32-27(31-19)6-4-3-5-14-29-25-13-15-30-26-18-21(28)9-12-24(25)26/h7-13,15-16,18H,3-6,14,17H2,1-2H3,(H,29,30)
InChIKeyMVAHHDSVHJSHHC-UHFFFAOYSA-N
XLogP6.41
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine
CID 158372709
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
7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine
CID 162259942
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 71520943
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242
5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
CID 71735482
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
5-[(7-methoxyquinolin-4-yl)amino]pentan-1-ol
CID 21424700
6-[(7-methoxyquinolin-4-yl)amino]hexan-1-ol
CID 21424689
(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 66556004

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine (CID 148561208) is 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine is COc1ccc(Cc2cc(C)nc(CCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1.
What is the InChIKey of 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine?
The InChIKey is MVAHHDSVHJSHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-19-16-22(17-20-7-10-23(33-2)11-8-20)32-27(31-19)6-4-3-5-14-29-25-13-15-30-26-18-21(28)9-12-24(25)26/h7-13,15-16,18H,3-6,14,17H2,1-2H3,(H,29,30).
What are the key properties of 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine?
7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine has a molecular weight of 461.01 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine is sourced from PubChem (CID 148561208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).