2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol

C18H27ClN6O2 — CID 59605651

IUPAC2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol
SMILESCn1c(CCN2CC(C(C)(C)O)C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C18H27ClN6O2/c1-18(2,26)12-10-24(11-12)5-4-13-20-14-15(23(13)3)21-17(19)22-16(14)25-6-8-27-9-7-25/h12,26H,4-11H2,1-3H3
InChIKeyZULPTFWQHFPAJM-UHFFFAOYSA-N
MW394.91 g/mol
LogP1.10
Rot. Bonds5

About 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol

2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol (PubChem CID 59605651) has the molecular formula C18H27ClN6O2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol
PubChem CID59605651
Molecular FormulaC18H27ClN6O2
Molecular Weight394.91 g/mol
Exact Mass394.19
IUPAC Name2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol
SMILESCn1c(CCN2CC(C(C)(C)O)C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C18H27ClN6O2/c1-18(2,26)12-10-24(11-12)5-4-13-20-14-15(23(13)3)21-17(19)22-16(14)25-6-8-27-9-7-25/h12,26H,4-11H2,1-3H3
InChIKeyZULPTFWQHFPAJM-UHFFFAOYSA-N
XLogP1.10
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol (CID 59605651) is 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol is Cn1c(CCN2CC(C(C)(C)O)C2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol?
The InChIKey is ZULPTFWQHFPAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O2/c1-18(2,26)12-10-24(11-12)5-4-13-20-14-15(23(13)3)21-17(19)22-16(14)25-6-8-27-9-7-25/h12,26H,4-11H2,1-3H3.
What are the key properties of 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol?
2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol has a molecular weight of 394.91 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 59605651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).