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

C31H38N8O2 — CID 24762171

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCCOc1ccc(-n2cnc3c(Nc4ccc(C(=O)N5CCCCC5)cc4)nc(NC4CCC(N)CC4)nc32)cc1
InChIInChI=1S/C31H38N8O2/c1-2-41-26-16-14-25(15-17-26)39-20-33-27-28(36-31(37-29(27)39)35-24-12-8-22(32)9-13-24)34-23-10-6-21(7-11-23)30(40)38-18-4-3-5-19-38/h6-7,10-11,14-17,20,22,24H,2-5,8-9,12-13,18-19,32H2,1H3,(H2,34,35,36,37)
InChIKeyCDGYCFORXUDBOE-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.27
Rot. Bonds8

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

[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762171) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID24762171
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCCOc1ccc(-n2cnc3c(Nc4ccc(C(=O)N5CCCCC5)cc4)nc(NC4CCC(N)CC4)nc32)cc1
InChIInChI=1S/C31H38N8O2/c1-2-41-26-16-14-25(15-17-26)39-20-33-27-28(36-31(37-29(27)39)35-24-12-8-22(32)9-13-24)34-23-10-6-21(7-11-23)30(40)38-18-4-3-5-19-38/h6-7,10-11,14-17,20,22,24H,2-5,8-9,12-13,18-19,32H2,1H3,(H2,34,35,36,37)
InChIKeyCDGYCFORXUDBOE-UHFFFAOYSA-N
XLogP5.27
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.27
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-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762171) is [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is CCOc1ccc(-n2cnc3c(Nc4ccc(C(=O)N5CCCCC5)cc4)nc(NC4CCC(N)CC4)nc32)cc1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is CDGYCFORXUDBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-2-41-26-16-14-25(15-17-26)39-20-33-27-28(36-31(37-29(27)39)35-24-12-8-22(32)9-13-24)34-23-10-6-21(7-11-23)30(40)38-18-4-3-5-19-38/h6-7,10-11,14-17,20,22,24H,2-5,8-9,12-13,18-19,32H2,1H3,(H2,34,35,36,37).
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 554.70 g/mol, XLogP of 5.27, 8 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-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).