[4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

C32H28N8O — CID 24762176

IUPAC[4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nc(Nc3cnc4ccccc4c3)nc3c2ncn3-c2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C32H28N8O/c41-31(39-17-7-2-8-18-39)22-13-15-24(16-14-22)35-29-28-30(40(21-34-28)26-10-3-1-4-11-26)38-32(37-29)36-25-19-23-9-5-6-12-27(23)33-20-25/h1,3-6,9-16,19-21H,2,7-8,17-18H2,(H2,35,36,37,38)
InChIKeyJFKORUODURSSTQ-UHFFFAOYSA-N
MW540.63 g/mol
LogP6.48
Rot. Bonds6

About [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762176) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID24762176
Molecular FormulaC32H28N8O
Molecular Weight540.63 g/mol
Exact Mass540.24
IUPAC Name[4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nc(Nc3cnc4ccccc4c3)nc3c2ncn3-c2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C32H28N8O/c41-31(39-17-7-2-8-18-39)22-13-15-24(16-14-22)35-29-28-30(40(21-34-28)26-10-3-1-4-11-26)38-32(37-29)36-25-19-23-9-5-6-12-27(23)33-20-25/h1,3-6,9-16,19-21H,2,7-8,17-18H2,(H2,35,36,37,38)
InChIKeyJFKORUODURSSTQ-UHFFFAOYSA-N
XLogP6.48
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762176) is [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(Nc2nc(Nc3cnc4ccccc4c3)nc3c2ncn3-c2ccccc2)cc1)N1CCCCC1.
What is the InChIKey of [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is JFKORUODURSSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c41-31(39-17-7-2-8-18-39)22-13-15-24(16-14-22)35-29-28-30(40(21-34-28)26-10-3-1-4-11-26)38-32(37-29)36-25-19-23-9-5-6-12-27(23)33-20-25/h1,3-6,9-16,19-21H,2,7-8,17-18H2,(H2,35,36,37,38).
What are the key properties of [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 540.63 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-phenyl-2-(quinolin-3-ylamino)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).