[(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C21H28N6O2 — CID 10786933

IUPAC[(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cccc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C21H28N6O2/c1-14(2)27-13-23-18-19(22-11-15-6-4-8-17(10-15)29-3)24-21(25-20(18)27)26-9-5-7-16(26)12-28/h4,6,8,10,13-14,16,28H,5,7,9,11-12H2,1-3H3,(H,22,24,25)/t16-/m1/s1
InChIKeyIRQMNWMHOGFYAZ-MRXNPFEDSA-N
MW396.50 g/mol
LogP2.99
Rot. Bonds7

About [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 10786933) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID10786933
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name[(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cccc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C21H28N6O2/c1-14(2)27-13-23-18-19(22-11-15-6-4-8-17(10-15)29-3)24-21(25-20(18)27)26-9-5-7-16(26)12-28/h4,6,8,10,13-14,16,28H,5,7,9,11-12H2,1-3H3,(H,22,24,25)/t16-/m1/s1
InChIKeyIRQMNWMHOGFYAZ-MRXNPFEDSA-N
XLogP2.99
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 10786933) is [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is COc1cccc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)c1.
What is the InChIKey of [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is IRQMNWMHOGFYAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14(2)27-13-23-18-19(22-11-15-6-4-8-17(10-15)29-3)24-21(25-20(18)27)26-9-5-7-16(26)12-28/h4,6,8,10,13-14,16,28H,5,7,9,11-12H2,1-3H3,(H,22,24,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 396.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[6-[(3-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10786933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).