[4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

C28H28ClN9O — CID 24762178

IUPAC[4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nc(NCCc3cnc[nH]3)nc3c2ncn3-c2cccc(Cl)c2)cc1)N1CCCCC1
InChIInChI=1S/C28H28ClN9O/c29-20-5-4-6-23(15-20)38-18-33-24-25(35-28(36-26(24)38)31-12-11-22-16-30-17-32-22)34-21-9-7-19(8-10-21)27(39)37-13-2-1-3-14-37/h4-10,15-18H,1-3,11-14H2,(H,30,32)(H2,31,34,35,36)
InChIKeyBKFJGJPDTNSSAQ-UHFFFAOYSA-N
MW542.05 g/mol
LogP5.22
Rot. Bonds8

About [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762178) has the molecular formula C28H28ClN9O and a molecular weight of 542.05 g/mol. Its IUPAC name is [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID24762178
Molecular FormulaC28H28ClN9O
Molecular Weight542.05 g/mol
Exact Mass541.21
IUPAC Name[4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nc(NCCc3cnc[nH]3)nc3c2ncn3-c2cccc(Cl)c2)cc1)N1CCCCC1
InChIInChI=1S/C28H28ClN9O/c29-20-5-4-6-23(15-20)38-18-33-24-25(35-28(36-26(24)38)31-12-11-22-16-30-17-32-22)34-21-9-7-19(8-10-21)27(39)37-13-2-1-3-14-37/h4-10,15-18H,1-3,11-14H2,(H,30,32)(H2,31,34,35,36)
InChIKeyBKFJGJPDTNSSAQ-UHFFFAOYSA-N
XLogP5.22
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762178) is [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(Nc2nc(NCCc3cnc[nH]3)nc3c2ncn3-c2cccc(Cl)c2)cc1)N1CCCCC1.
What is the InChIKey of [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is BKFJGJPDTNSSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN9O/c29-20-5-4-6-23(15-20)38-18-33-24-25(35-28(36-26(24)38)31-12-11-22-16-30-17-32-22)34-21-9-7-19(8-10-21)27(39)37-13-2-1-3-14-37/h4-10,15-18H,1-3,11-14H2,(H,30,32)(H2,31,34,35,36).
What are the key properties of [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 542.05 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-(3-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).