[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone

C22H28N8O2 — CID 121483559

IUPAC[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C22H28N8O2/c1-4-30-20(15-9-23-13(2)24-10-15)28-18-19(25-12-26-21(18)30)27-16-5-6-29(11-16)22(31)14-7-17(8-14)32-3/h9-10,12,14,16-17H,4-8,11H2,1-3H3,(H,25,26,27)/t14?,16-,17?/m0/s1
InChIKeyGOLYFIWBHHZOKV-WIHSUSGWSA-N
MW436.52 g/mol
LogP2.05
Rot. Bonds6

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

[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone (PubChem CID 121483559) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
PubChem CID121483559
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C22H28N8O2/c1-4-30-20(15-9-23-13(2)24-10-15)28-18-19(25-12-26-21(18)30)27-16-5-6-29(11-16)22(31)14-7-17(8-14)32-3/h9-10,12,14,16-17H,4-8,11H2,1-3H3,(H,25,26,27)/t14?,16-,17?/m0/s1
InChIKeyGOLYFIWBHHZOKV-WIHSUSGWSA-N
XLogP2.05
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The IUPAC name of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone (CID 121483559) is [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone.
What is the SMILES notation for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The canonical SMILES for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC(OC)C4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The InChIKey is GOLYFIWBHHZOKV-WIHSUSGWSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-4-30-20(15-9-23-13(2)24-10-15)28-18-19(25-12-26-21(18)30)27-16-5-6-29(11-16)22(31)14-7-17(8-14)32-3/h9-10,12,14,16-17H,4-8,11H2,1-3H3,(H,25,26,27)/t14?,16-,17?/m0/s1.
What are the key properties of [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone has a molecular weight of 436.52 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone is sourced from PubChem (CID 121483559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).