[(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C22H30N6O3 — CID 10717330

IUPAC[(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)cc(OC)c1
InChIInChI=1S/C22H30N6O3/c1-14(2)28-13-24-19-20(23-11-15-8-17(30-3)10-18(9-15)31-4)25-22(26-21(19)28)27-7-5-6-16(27)12-29/h8-10,13-14,16,29H,5-7,11-12H2,1-4H3,(H,23,25,26)/t16-/m1/s1
InChIKeyLOZDSCZKJJCSPQ-MRXNPFEDSA-N
MW426.52 g/mol
LogP3.00
Rot. Bonds8

About [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 10717330) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID10717330
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name[(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)cc(OC)c1
InChIInChI=1S/C22H30N6O3/c1-14(2)28-13-24-19-20(23-11-15-8-17(30-3)10-18(9-15)31-4)25-22(26-21(19)28)27-7-5-6-16(27)12-29/h8-10,13-14,16,29H,5-7,11-12H2,1-4H3,(H,23,25,26)/t16-/m1/s1
InChIKeyLOZDSCZKJJCSPQ-MRXNPFEDSA-N
XLogP3.00
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 10717330) is [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)cc(OC)c1.
What is the InChIKey of [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is LOZDSCZKJJCSPQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-14(2)28-13-24-19-20(23-11-15-8-17(30-3)10-18(9-15)31-4)25-22(26-21(19)28)27-7-5-6-16(27)12-29/h8-10,13-14,16,29H,5-7,11-12H2,1-4H3,(H,23,25,26)/t16-/m1/s1.
What are the key properties of [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 426.52 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[6-[(3,5-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10717330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).