7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one

C21H27N5O2 — CID 18659399

IUPAC7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one
SMILESCn1c(N[C@H](CO)C2CCCCC2)nc2ncn(Cc3ccccc3)c2c1=O
InChIInChI=1S/C21H27N5O2/c1-25-20(28)18-19(22-14-26(18)12-15-8-4-2-5-9-15)24-21(25)23-17(13-27)16-10-6-3-7-11-16/h2,4-5,8-9,14,16-17,27H,3,6-7,10-13H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyQXRMMAHQXRZYIE-QGZVFWFLSA-N
MW381.48 g/mol
LogP2.53
Rot. Bonds6

About 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one

7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one (PubChem CID 18659399) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one.

Molecular Properties

Compound Name7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one
PubChem CID18659399
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one
SMILESCn1c(N[C@H](CO)C2CCCCC2)nc2ncn(Cc3ccccc3)c2c1=O
InChIInChI=1S/C21H27N5O2/c1-25-20(28)18-19(22-14-26(18)12-15-8-4-2-5-9-15)24-21(25)23-17(13-27)16-10-6-3-7-11-16/h2,4-5,8-9,14,16-17,27H,3,6-7,10-13H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyQXRMMAHQXRZYIE-QGZVFWFLSA-N
XLogP2.53
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one?
The IUPAC name of 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one (CID 18659399) is 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one.
What is the SMILES notation for 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one?
The canonical SMILES for 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one is Cn1c(N[C@H](CO)C2CCCCC2)nc2ncn(Cc3ccccc3)c2c1=O.
What is the InChIKey of 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one?
The InChIKey is QXRMMAHQXRZYIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-25-20(28)18-19(22-14-26(18)12-15-8-4-2-5-9-15)24-21(25)23-17(13-27)16-10-6-3-7-11-16/h2,4-5,8-9,14,16-17,27H,3,6-7,10-13H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one?
7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one has a molecular weight of 381.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]-1-methylpurin-6-one is sourced from PubChem (CID 18659399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).