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

C36H40N8O2 — CID 24762167

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESNC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(OCc5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C36H40N8O2/c37-27-14-18-29(19-15-27)40-36-41-33(39-28-16-12-26(13-17-28)35(45)43-20-5-2-6-21-43)32-34(42-36)44(24-38-32)30-10-7-11-31(22-30)46-23-25-8-3-1-4-9-25/h1,3-4,7-13,16-17,22,24,27,29H,2,5-6,14-15,18-21,23,37H2,(H2,39,40,41,42)
InChIKeyAWCNCBAUXOAKPA-UHFFFAOYSA-N
MW616.77 g/mol
LogP6.45
Rot. Bonds9

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

[4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762167) has the molecular formula C36H40N8O2 and a molecular weight of 616.77 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID24762167
Molecular FormulaC36H40N8O2
Molecular Weight616.77 g/mol
Exact Mass616.33
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESNC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(OCc5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C36H40N8O2/c37-27-14-18-29(19-15-27)40-36-41-33(39-28-16-12-26(13-17-28)35(45)43-20-5-2-6-21-43)32-34(42-36)44(24-38-32)30-10-7-11-31(22-30)46-23-25-8-3-1-4-9-25/h1,3-4,7-13,16-17,22,24,27,29H,2,5-6,14-15,18-21,23,37H2,(H2,39,40,41,42)
InChIKeyAWCNCBAUXOAKPA-UHFFFAOYSA-N
XLogP6.45
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762167) is [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(OCc5ccccc5)c4)c3n2)CC1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is AWCNCBAUXOAKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O2/c37-27-14-18-29(19-15-27)40-36-41-33(39-28-16-12-26(13-17-28)35(45)43-20-5-2-6-21-43)32-34(42-36)44(24-38-32)30-10-7-11-31(22-30)46-23-25-8-3-1-4-9-25/h1,3-4,7-13,16-17,22,24,27,29H,2,5-6,14-15,18-21,23,37H2,(H2,39,40,41,42).
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 616.77 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-(3-phenylmethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).