1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol

C21H26N8O2S — CID 138503415

IUPAC1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol
SMILESCOc1ccc(-c2ccn[nH]2)c(Sc2nc3c(N)ncnc3n2CC(O)CNC(C)C)c1
InChIInChI=1S/C21H26N8O2S/c1-12(2)23-9-13(30)10-29-20-18(19(22)24-11-25-20)27-21(29)32-17-8-14(31-3)4-5-15(17)16-6-7-26-28-16/h4-8,11-13,23,30H,9-10H2,1-3H3,(H,26,28)(H2,22,24,25)
InChIKeyPCRSBXCPCWCLNG-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.32
Rot. Bonds9

About 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol

1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 138503415) has the molecular formula C21H26N8O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol
PubChem CID138503415
Molecular FormulaC21H26N8O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol
SMILESCOc1ccc(-c2ccn[nH]2)c(Sc2nc3c(N)ncnc3n2CC(O)CNC(C)C)c1
InChIInChI=1S/C21H26N8O2S/c1-12(2)23-9-13(30)10-29-20-18(19(22)24-11-25-20)27-21(29)32-17-8-14(31-3)4-5-15(17)16-6-7-26-28-16/h4-8,11-13,23,30H,9-10H2,1-3H3,(H,26,28)(H2,22,24,25)
InChIKeyPCRSBXCPCWCLNG-UHFFFAOYSA-N
XLogP2.32
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol (CID 138503415) is 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol is COc1ccc(-c2ccn[nH]2)c(Sc2nc3c(N)ncnc3n2CC(O)CNC(C)C)c1.
What is the InChIKey of 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is PCRSBXCPCWCLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2S/c1-12(2)23-9-13(30)10-29-20-18(19(22)24-11-25-20)27-21(29)32-17-8-14(31-3)4-5-15(17)16-6-7-26-28-16/h4-8,11-13,23,30H,9-10H2,1-3H3,(H,26,28)(H2,22,24,25).
What are the key properties of 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 454.56 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-[5-methoxy-2-(1H-pyrazol-5-yl)phenyl]sulfanylpurin-9-yl]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 138503415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).