(3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C20H22N6O2 — CID 56849429

IUPAC(3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESNc1ncc(-c2ccc(C3(c4noc(N5CC[C@H](O)C5)n4)CCC3)cc2)cn1
InChIInChI=1S/C20H22N6O2/c21-18-22-10-14(11-23-18)13-2-4-15(5-3-13)20(7-1-8-20)17-24-19(28-25-17)26-9-6-16(27)12-26/h2-5,10-11,16,27H,1,6-9,12H2,(H2,21,22,23)/t16-/m0/s1
InChIKeyNOSJALSMQXVYAR-INIZCTEOSA-N
MW378.44 g/mol
LogP2.15
Rot. Bonds4

About (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 56849429) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID56849429
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESNc1ncc(-c2ccc(C3(c4noc(N5CC[C@H](O)C5)n4)CCC3)cc2)cn1
InChIInChI=1S/C20H22N6O2/c21-18-22-10-14(11-23-18)13-2-4-15(5-3-13)20(7-1-8-20)17-24-19(28-25-17)26-9-6-16(27)12-26/h2-5,10-11,16,27H,1,6-9,12H2,(H2,21,22,23)/t16-/m0/s1
InChIKeyNOSJALSMQXVYAR-INIZCTEOSA-N
XLogP2.15
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 56849429) is (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is Nc1ncc(-c2ccc(C3(c4noc(N5CC[C@H](O)C5)n4)CCC3)cc2)cn1.
What is the InChIKey of (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is NOSJALSMQXVYAR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N6O2/c21-18-22-10-14(11-23-18)13-2-4-15(5-3-13)20(7-1-8-20)17-24-19(28-25-17)26-9-6-16(27)12-26/h2-5,10-11,16,27H,1,6-9,12H2,(H2,21,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 378.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 56849429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).