methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate

C19H23N7O2 — CID 90157873

IUPACmethyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCC(C(=O)OC)C3)ncnc21
InChIInChI=1S/C19H23N7O2/c1-4-26-17(13-8-20-11(2)21-9-13)25-15-16(22-10-23-18(15)26)24-14-6-5-12(7-14)19(27)28-3/h8-10,12,14H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyDIYOLHXBGOZFKG-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.37
Rot. Bonds5

About methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate

methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate (PubChem CID 90157873) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate
PubChem CID90157873
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Namemethyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCC(C(=O)OC)C3)ncnc21
InChIInChI=1S/C19H23N7O2/c1-4-26-17(13-8-20-11(2)21-9-13)25-15-16(22-10-23-18(15)26)24-14-6-5-12(7-14)19(27)28-3/h8-10,12,14H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyDIYOLHXBGOZFKG-UHFFFAOYSA-N
XLogP2.37
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate (CID 90157873) is methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate is CCn1c(-c2cnc(C)nc2)nc2c(NC3CCC(C(=O)OC)C3)ncnc21.
What is the InChIKey of methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate?
The InChIKey is DIYOLHXBGOZFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-4-26-17(13-8-20-11(2)21-9-13)25-15-16(22-10-23-18(15)26)24-14-6-5-12(7-14)19(27)28-3/h8-10,12,14H,4-7H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate?
methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 90157873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).