2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C22H27N9O — CID 90159001

IUPAC2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)C4C5CCNC54)C3)ncnc21
InChIInChI=1S/C22H27N9O/c1-3-31-20(13-8-24-12(2)25-9-13)29-18-19(26-11-27-21(18)31)28-14-5-7-30(10-14)22(32)16-15-4-6-23-17(15)16/h8-9,11,14-17,23H,3-7,10H2,1-2H3,(H,26,27,28)
InChIKeyDUIQJGLRWWVDAJ-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.23
Rot. Bonds5

About 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90159001) has the molecular formula C22H27N9O and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90159001
Molecular FormulaC22H27N9O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)C4C5CCNC54)C3)ncnc21
InChIInChI=1S/C22H27N9O/c1-3-31-20(13-8-24-12(2)25-9-13)29-18-19(26-11-27-21(18)31)28-14-5-7-30(10-14)22(32)16-15-4-6-23-17(15)16/h8-9,11,14-17,23H,3-7,10H2,1-2H3,(H,26,27,28)
InChIKeyDUIQJGLRWWVDAJ-UHFFFAOYSA-N
XLogP1.23
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90159001) is 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)C4C5CCNC54)C3)ncnc21.
What is the InChIKey of 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is DUIQJGLRWWVDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O/c1-3-31-20(13-8-24-12(2)25-9-13)29-18-19(26-11-27-21(18)31)28-14-5-7-30(10-14)22(32)16-15-4-6-23-17(15)16/h8-9,11,14-17,23H,3-7,10H2,1-2H3,(H,26,27,28).
What are the key properties of 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 433.52 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[3.1.0]hexan-6-yl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90159001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).