N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine

C32H40N8O — CID 117086026

IUPACN-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine
SMILESc1ccc(CN2CCC(Nc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4C3CCCCC3)CC2)cc1
InChIInChI=1S/C32H40N8O/c1-3-7-24(8-4-1)22-38-15-13-26(14-16-38)35-31-29-32(40(23-34-29)27-9-5-2-6-10-27)37-30(36-31)25-11-12-28(33-21-25)39-17-19-41-20-18-39/h1,3-4,7-8,11-12,21,23,26-27H,2,5-6,9-10,13-20,22H2,(H,35,36,37)
InChIKeyJIGXEGMNBORDSQ-UHFFFAOYSA-N
MW552.73 g/mol
LogP5.31
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine

N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine (PubChem CID 117086026) has the molecular formula C32H40N8O and a molecular weight of 552.73 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine
PubChem CID117086026
Molecular FormulaC32H40N8O
Molecular Weight552.73 g/mol
Exact Mass552.33
IUPAC NameN-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine
SMILESc1ccc(CN2CCC(Nc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4C3CCCCC3)CC2)cc1
InChIInChI=1S/C32H40N8O/c1-3-7-24(8-4-1)22-38-15-13-26(14-16-38)35-31-29-32(40(23-34-29)27-9-5-2-6-10-27)37-30(36-31)25-11-12-28(33-21-25)39-17-19-41-20-18-39/h1,3-4,7-8,11-12,21,23,26-27H,2,5-6,9-10,13-20,22H2,(H,35,36,37)
InChIKeyJIGXEGMNBORDSQ-UHFFFAOYSA-N
XLogP5.31
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine (CID 117086026) is N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine is c1ccc(CN2CCC(Nc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4C3CCCCC3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine?
The InChIKey is JIGXEGMNBORDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O/c1-3-7-24(8-4-1)22-38-15-13-26(14-16-38)35-31-29-32(40(23-34-29)27-9-5-2-6-10-27)37-30(36-31)25-11-12-28(33-21-25)39-17-19-41-20-18-39/h1,3-4,7-8,11-12,21,23,26-27H,2,5-6,9-10,13-20,22H2,(H,35,36,37).
What are the key properties of N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine?
N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine has a molecular weight of 552.73 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 117086026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).