2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine

C23H23ClN6O — CID 163858785

IUPAC2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C)cc(Nc2ccnc(NCCNc3ccnc4cc(Cl)ccc34)n2)c1
InChIInChI=1S/C23H23ClN6O/c1-15-11-17(14-18(12-15)31-2)29-22-6-8-27-23(30-22)28-10-9-26-20-5-7-25-21-13-16(24)3-4-19(20)21/h3-8,11-14H,9-10H2,1-2H3,(H,25,26)(H2,27,28,29,30)
InChIKeyNRXILTLKAPJPEH-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.26
Rot. Bonds8

About 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine

2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 163858785) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
PubChem CID163858785
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C)cc(Nc2ccnc(NCCNc3ccnc4cc(Cl)ccc34)n2)c1
InChIInChI=1S/C23H23ClN6O/c1-15-11-17(14-18(12-15)31-2)29-22-6-8-27-23(30-22)28-10-9-26-20-5-7-25-21-13-16(24)3-4-19(20)21/h3-8,11-14H,9-10H2,1-2H3,(H,25,26)(H2,27,28,29,30)
InChIKeyNRXILTLKAPJPEH-UHFFFAOYSA-N
XLogP5.26
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine 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
4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol
CID 127048435
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902605
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
N'-(3,5-dimethoxyphenyl)-N-(7-fluoroquinolin-4-yl)ethane-1,2-diamine
CID 154864206
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901448
7-chloro-N-(3-methoxyphenyl)quinolin-4-amine
CID 50877151
5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
CID 71735482
3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 73349406
N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine (CID 163858785) is 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine is COc1cc(C)cc(Nc2ccnc(NCCNc3ccnc4cc(Cl)ccc34)n2)c1.
What is the InChIKey of 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NRXILTLKAPJPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-15-11-17(14-18(12-15)31-2)29-22-6-8-27-23(30-22)28-10-9-26-20-5-7-25-21-13-16(24)3-4-19(20)21/h3-8,11-14H,9-10H2,1-2H3,(H,25,26)(H2,27,28,29,30).
What are the key properties of 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine?
2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 434.93 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3-methoxy-5-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163858785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).