(3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine — IUPAC name, SMILES, InChIKey & properties

Name: (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine

(3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine (PubChem CID 158821819) has the molecular formula C95H98N28O7S2 and a molecular weight of 1808.15 g/mol. Its IUPAC name is (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name	(3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
PubChem CID	158821819
Molecular Formula	C95H98N28O7S2
Molecular Weight	1808.15 g/mol
Exact Mass	1806.76
IUPAC Name	(3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
SMILES	CS(=O)(=O)CCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1.CSCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1.Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)cc5)n4)CCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CC[C@@H](O)C6)nc5)n4)CCC3)cc2)cn1
InChI	InChI=1S/C26H27N7O.C25H25N7O2.C22H23N7O3S.C22H23N7OS/c27-25-29-16-20(17-30-25)18-2-6-21(7-3-18)26(10-1-11-26)24-31-23(34-32-24)19-4-8-22(9-5-19)33-14-12-28-13-15-33;26-24-28-13-18(14-29-24)16-2-5-19(6-3-16)25(9-1-10-25)23-30-22(34-31-23)17-4-7-21(27-12-17)32-11-8-20(33)15-32;1-33(30,31)10-9-29-14-17(13-26-29)19-27-20(28-32-19)22(7-2-8-22)18-5-3-15(4-6-18)16-11-24-21(23)25-12-16;1-31-10-9-29-14-17(13-26-29)19-27-20(28-30-19)22(7-2-8-22)18-5-3-15(4-6-18)16-11-24-21(23)25-12-16/h2-9,16-17,28H,1,10-15H2,(H2,27,29,30);2-7,12-14,20,33H,1,8-11,15H2,(H2,26,28,29);3-6,11-14H,2,7-10H2,1H3,(H2,23,24,25);3-6,11-14H,2,7-10H2,1H3,(H2,23,24,25)/t;20-;;/m.1../s1
InChIKey	IVYSHMHZJDQUKO-VPBLGSKMSA-N
XLogP	13.16
TPSA	484.29 Å²
H-Bond Donors	6
H-Bond Acceptors	36
Rotatable Bonds	24
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.15
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Analyze (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?

The IUPAC name of (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine (CID 158821819) is (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?

The canonical SMILES for (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine is CS(=O)(=O)CCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1.CSCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1.Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)cc5)n4)CCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CC[C@@H](O)C6)nc5)n4)CCC3)cc2)cn1.

What is the InChIKey of (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?

The InChIKey is IVYSHMHZJDQUKO-VPBLGSKMSA-N. The full InChI is InChI=1S/C26H27N7O.C25H25N7O2.C22H23N7O3S.C22H23N7OS/c27-25-29-16-20(17-30-25)18-2-6-21(7-3-18)26(10-1-11-26)24-31-23(34-32-24)19-4-8-22(9-5-19)33-14-12-28-13-15-33;26-24-28-13-18(14-29-24)16-2-5-19(6-3-16)25(9-1-10-25)23-30-22(34-31-23)17-4-7-21(27-12-17)32-11-8-20(33)15-32;1-33(30,31)10-9-29-14-17(13-26-29)19-27-20(28-32-19)22(7-2-8-22)18-5-3-15(4-6-18)16-11-24-21(23)25-12-16;1-31-10-9-29-14-17(13-26-29)19-27-20(28-30-19)22(7-2-8-22)18-5-3-15(4-6-18)16-11-24-21(23)25-12-16/h2-9,16-17,28H,1,10-15H2,(H2,27,29,30);2-7,12-14,20,33H,1,8-11,15H2,(H2,26,28,29);3-6,11-14H,2,7-10H2,1H3,(H2,23,24,25);3-6,11-14H,2,7-10H2,1H3,(H2,23,24,25)/t;20-;;/m.1../s1.

What are the key properties of (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?

Where does this data come from?

All data for (3R)-1-[5-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-3-ol;5-[4-[1-[5-[1-(2-methylsulfanylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine;5-[4-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 158821819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).