4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol

C19H20N6OS — CID 59408942

IUPAC4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cncs3)nc21
InChIInChI=1S/C19H20N6OS/c1-12(2)25-10-22-16-18(21-8-7-13-3-5-14(26)6-4-13)23-17(24-19(16)25)15-9-20-11-27-15/h3-6,9-12,26H,7-8H2,1-2H3,(H,21,23,24)
InChIKeySAMLVSQOZNMHCV-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.89
Rot. Bonds6

About 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol

4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol (PubChem CID 59408942) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol
PubChem CID59408942
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cncs3)nc21
InChIInChI=1S/C19H20N6OS/c1-12(2)25-10-22-16-18(21-8-7-13-3-5-14(26)6-4-13)23-17(24-19(16)25)15-9-20-11-27-15/h3-6,9-12,26H,7-8H2,1-2H3,(H,21,23,24)
InChIKeySAMLVSQOZNMHCV-UHFFFAOYSA-N
XLogP3.89
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol (CID 59408942) is 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol is CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cncs3)nc21.
What is the InChIKey of 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol?
The InChIKey is SAMLVSQOZNMHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-12(2)25-10-22-16-18(21-8-7-13-3-5-14(26)6-4-13)23-17(24-19(16)25)15-9-20-11-27-15/h3-6,9-12,26H,7-8H2,1-2H3,(H,21,23,24).
What are the key properties of 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol?
4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol has a molecular weight of 380.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 59408942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).