[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone

C29H32ClN7O — CID 155811673

IUPAC[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1)N1CCCCC1
InChIInChI=1S/C29H32ClN7O/c30-22-8-11-24-25(12-16-32-26(24)20-22)31-14-2-3-15-33-27-13-17-34-29(36-27)35-23-9-6-21(7-10-23)28(38)37-18-4-1-5-19-37/h6-13,16-17,20H,1-5,14-15,18-19H2,(H,31,32)(H2,33,34,35,36)
InChIKeyHBUDAWBXHOAJQX-UHFFFAOYSA-N
MW530.08 g/mol
LogP6.35
Rot. Bonds10

About [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 155811673) has the molecular formula C29H32ClN7O and a molecular weight of 530.08 g/mol. Its IUPAC name is [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID155811673
Molecular FormulaC29H32ClN7O
Molecular Weight530.08 g/mol
Exact Mass529.24
IUPAC Name[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1)N1CCCCC1
InChIInChI=1S/C29H32ClN7O/c30-22-8-11-24-25(12-16-32-26(24)20-22)31-14-2-3-15-33-27-13-17-34-29(36-27)35-23-9-6-21(7-10-23)28(38)37-18-4-1-5-19-37/h6-13,16-17,20H,1-5,14-15,18-19H2,(H,31,32)(H2,33,34,35,36)
InChIKeyHBUDAWBXHOAJQX-UHFFFAOYSA-N
XLogP6.35
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.08
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 155807481
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine
CID 11824896
4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]butan-1-ol
CID 127048435
2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine
CID 163709350
7-chloro-N-(8-piperidin-1-yloctyl)quinolin-4-amine;1,8-dibromooctane
CID 23016541
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
7-chloro-N-[3-[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]propyl]quinolin-4-amine
CID 158771668
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)butane-1,4-diamine
CID 70691269
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100778803

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 155811673) is [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(Nc2nccc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1)N1CCCCC1.
What is the InChIKey of [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is HBUDAWBXHOAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O/c30-22-8-11-24-25(12-16-32-26(24)20-22)31-14-2-3-15-33-27-13-17-34-29(36-27)35-23-9-6-21(7-10-23)28(38)37-18-4-1-5-19-37/h6-13,16-17,20H,1-5,14-15,18-19H2,(H,31,32)(H2,33,34,35,36).
What are the key properties of [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 530.08 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155811673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).