[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C28H30ClN7O — CID 155807481

IUPAC[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Nc2ccc(C(=O)N3CCCC3)cc2)nc(NCCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C28H30ClN7O/c1-19-17-26(34-22-8-5-20(6-9-22)27(37)36-15-2-3-16-36)35-28(33-19)32-13-4-12-30-24-11-14-31-25-18-21(29)7-10-23(24)25/h5-11,14,17-18H,2-4,12-13,15-16H2,1H3,(H,30,31)(H2,32,33,34,35)
InChIKeyQEPGOUWRUNYSDC-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.88
Rot. Bonds9

About [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 155807481) has the molecular formula C28H30ClN7O and a molecular weight of 516.05 g/mol. Its IUPAC name is [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID155807481
Molecular FormulaC28H30ClN7O
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC Name[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Nc2ccc(C(=O)N3CCCC3)cc2)nc(NCCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C28H30ClN7O/c1-19-17-26(34-22-8-5-20(6-9-22)27(37)36-15-2-3-16-36)35-28(33-19)32-13-4-12-30-24-11-14-31-25-18-21(29)7-10-23(24)25/h5-11,14,17-18H,2-4,12-13,15-16H2,1H3,(H,30,31)(H2,32,33,34,35)
InChIKeyQEPGOUWRUNYSDC-UHFFFAOYSA-N
XLogP5.88
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 155811673
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100778803
5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
CID 71735482
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
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)butane-1,4-diamine
CID 70691269
7-chloro-N-[5-[2-(hexylamino)-6-methylpyrimidin-4-yl]pentyl]quinolin-4-amine
CID 162259942
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine
CID 11824896
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol
CID 127048435
N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
CID 155809149
4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-N-cyclohexyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 46227634

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 155807481) is [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is Cc1cc(Nc2ccc(C(=O)N3CCCC3)cc2)nc(NCCCNc2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QEPGOUWRUNYSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O/c1-19-17-26(34-22-8-5-20(6-9-22)27(37)36-15-2-3-16-36)35-28(33-19)32-13-4-12-30-24-11-14-31-25-18-21(29)7-10-23(24)25/h5-11,14,17-18H,2-4,12-13,15-16H2,1H3,(H,30,31)(H2,32,33,34,35).
What are the key properties of [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 516.05 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155807481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).