[(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C20H26N6O — CID 6538914

IUPAC[(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC[C@H]3CO)nc21
InChIInChI=1S/C20H26N6O/c1-14(2)26-13-22-17-18(21-11-15-7-4-3-5-8-15)23-20(24-19(17)26)25-10-6-9-16(25)12-27/h3-5,7-8,13-14,16,27H,6,9-12H2,1-2H3,(H,21,23,24)/t16-/m0/s1
InChIKeyAYNMLENGSDFFOL-INIZCTEOSA-N
MW366.47 g/mol
LogP2.98
Rot. Bonds6

About [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 6538914) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID6538914
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name[(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC[C@H]3CO)nc21
InChIInChI=1S/C20H26N6O/c1-14(2)26-13-22-17-18(21-11-15-7-4-3-5-8-15)23-20(24-19(17)26)25-10-6-9-16(25)12-27/h3-5,7-8,13-14,16,27H,6,9-12H2,1-2H3,(H,21,23,24)/t16-/m0/s1
InChIKeyAYNMLENGSDFFOL-INIZCTEOSA-N
XLogP2.98
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Roscovitine
CID 160355
Olomoucine
CID 4592
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
Fadraciclib
CID 24983461
Benzyladenosine
CID 92208
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
Metrifudil
CID 65710
(R)-Pia
CID 93205
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
(125I)Apnea
CID 4397
3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-ol
CID 9862110

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 6538914) is [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC[C@H]3CO)nc21.
What is the InChIKey of [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is AYNMLENGSDFFOL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N6O/c1-14(2)26-13-22-17-18(21-11-15-7-4-3-5-8-15)23-20(24-19(17)26)25-10-6-9-16(25)12-27/h3-5,7-8,13-14,16,27H,6,9-12H2,1-2H3,(H,21,23,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 366.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 6538914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).