[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone

C28H30ClN7O — CID 155810411

IUPAC[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(NCCCNc3ccnc4cc(Cl)ccc34)n2)cc1)N1CCCCC1
InChIInChI=1S/C28H30ClN7O/c29-21-7-10-23-24(11-15-31-25(23)19-21)30-13-4-14-32-26-12-16-33-28(35-26)34-22-8-5-20(6-9-22)27(37)36-17-2-1-3-18-36/h5-12,15-16,19H,1-4,13-14,17-18H2,(H,30,31)(H2,32,33,34,35)
InChIKeyXLAZWXNHPQDBAE-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.96
Rot. Bonds9

About [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 155810411) has the molecular formula C28H30ClN7O and a molecular weight of 516.05 g/mol. Its IUPAC name is [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID155810411
Molecular FormulaC28H30ClN7O
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC Name[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nccc(NCCCNc3ccnc4cc(Cl)ccc34)n2)cc1)N1CCCCC1
InChIInChI=1S/C28H30ClN7O/c29-21-7-10-23-24(11-15-31-25(23)19-21)30-13-4-14-32-26-12-16-33-28(35-26)34-22-8-5-20(6-9-22)27(37)36-17-2-1-3-18-36/h5-12,15-16,19H,1-4,13-14,17-18H2,(H,30,31)(H2,32,33,34,35)
InChIKeyXLAZWXNHPQDBAE-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 155810411) is [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(Nc2nccc(NCCCNc3ccnc4cc(Cl)ccc34)n2)cc1)N1CCCCC1.
What is the InChIKey of [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is XLAZWXNHPQDBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O/c29-21-7-10-23-24(11-15-31-25(23)19-21)30-13-4-14-32-26-12-16-33-28(35-26)34-22-8-5-20(6-9-22)27(37)36-17-2-1-3-18-36/h5-12,15-16,19H,1-4,13-14,17-18H2,(H,30,31)(H2,32,33,34,35).
What are the key properties of [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 516.05 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155810411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).