3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol

C97H103Br2N25O11S2 — CID 157290177

IUPAC3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol
SMILESCCC(C)n1c(Br)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.CCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Oc1cccc(-c2nc(N3CCOCC3)nc3c2nc(-c2cccs2)n3C2CCCCO2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3nc(-c4cccs4)[nH]c23)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3nc(Br)[nH]c23)c1
InChIInChI=1S/C24H25N5O3S.C20H25N5O2.C19H22BrN5O2.C19H17N5O2S.C15H14BrN5O2/c30-17-6-3-5-16(15-17)20-21-23(27-24(26-20)28-9-12-31-13-10-28)29(19-8-1-2-11-32-19)22(25-21)18-7-4-14-33-18;1-4-13(2)25-14(3)21-18-17(15-6-5-7-16(26)12-15)22-20(23-19(18)25)24-8-10-27-11-9-24;1-3-12(2)25-17-16(21-18(25)20)15(13-5-4-6-14(26)11-13)22-19(23-17)24-7-9-27-10-8-24;25-13-4-1-3-12(11-13)15-16-18(22-17(20-16)14-5-2-10-27-14)23-19(21-15)24-6-8-26-9-7-24;16-14-17-12-11(9-2-1-3-10(22)8-9)18-15(20-13(12)19-14)21-4-6-23-7-5-21/h3-7,14-15,19,30H,1-2,8-13H2;5-7,12-13,26H,4,8-11H2,1-3H3;4-6,11-12,26H,3,7-10H2,1-2H3;1-5,10-11,25H,6-9H2,(H,20,21,22,23);1-3,8,22H,4-7H2,(H,17,18,19,20)
InChIKeyBASAEALWLDWAQS-UHFFFAOYSA-N
MW2019.00 g/mol
LogP17.16
Rot. Bonds17

About 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol

3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol (PubChem CID 157290177) has the molecular formula C97H103Br2N25O11S2 and a molecular weight of 2019.00 g/mol. Its IUPAC name is 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol.

Molecular Properties

Compound Name3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol
PubChem CID157290177
Molecular FormulaC97H103Br2N25O11S2
Molecular Weight2019.00 g/mol
Exact Mass2015.61
IUPAC Name3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol
SMILESCCC(C)n1c(Br)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.CCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Oc1cccc(-c2nc(N3CCOCC3)nc3c2nc(-c2cccs2)n3C2CCCCO2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3nc(-c4cccs4)[nH]c23)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3nc(Br)[nH]c23)c1
InChIInChI=1S/C24H25N5O3S.C20H25N5O2.C19H22BrN5O2.C19H17N5O2S.C15H14BrN5O2/c30-17-6-3-5-16(15-17)20-21-23(27-24(26-20)28-9-12-31-13-10-28)29(19-8-1-2-11-32-19)22(25-21)18-7-4-14-33-18;1-4-13(2)25-14(3)21-18-17(15-6-5-7-16(26)12-15)22-20(23-19(18)25)24-8-10-27-11-9-24;1-3-12(2)25-17-16(21-18(25)20)15(13-5-4-6-14(26)11-13)22-19(23-17)24-7-9-27-10-8-24;25-13-4-1-3-12(11-13)15-16-18(22-17(20-16)14-5-2-10-27-14)23-19(21-15)24-6-8-26-9-7-24;16-14-17-12-11(9-2-1-3-10(22)8-9)18-15(20-13(12)19-14)21-4-6-23-7-5-21/h3-7,14-15,19,30H,1-2,8-13H2;5-7,12-13,26H,4,8-11H2,1-3H3;4-6,11-12,26H,3,7-10H2,1-2H3;1-5,10-11,25H,6-9H2,(H,20,21,22,23);1-3,8,22H,4-7H2,(H,17,18,19,20)
InChIKeyBASAEALWLDWAQS-UHFFFAOYSA-N
XLogP17.16
TPSA412.45 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002019.00
LogP ≤ 517.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Analyze 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol?
The IUPAC name of 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol (CID 157290177) is 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol.
What is the SMILES notation for 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol?
The canonical SMILES for 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol is CCC(C)n1c(Br)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.CCC(C)n1c(C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Oc1cccc(-c2nc(N3CCOCC3)nc3c2nc(-c2cccs2)n3C2CCCCO2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3nc(-c4cccs4)[nH]c23)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3nc(Br)[nH]c23)c1.
What is the InChIKey of 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol?
The InChIKey is BASAEALWLDWAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S.C20H25N5O2.C19H22BrN5O2.C19H17N5O2S.C15H14BrN5O2/c30-17-6-3-5-16(15-17)20-21-23(27-24(26-20)28-9-12-31-13-10-28)29(19-8-1-2-11-32-19)22(25-21)18-7-4-14-33-18;1-4-13(2)25-14(3)21-18-17(15-6-5-7-16(26)12-15)22-20(23-19(18)25)24-8-10-27-11-9-24;1-3-12(2)25-17-16(21-18(25)20)15(13-5-4-6-14(26)11-13)22-19(23-17)24-7-9-27-10-8-24;25-13-4-1-3-12(11-13)15-16-18(22-17(20-16)14-5-2-10-27-14)23-19(21-15)24-6-8-26-9-7-24;16-14-17-12-11(9-2-1-3-10(22)8-9)18-15(20-13(12)19-14)21-4-6-23-7-5-21/h3-7,14-15,19,30H,1-2,8-13H2;5-7,12-13,26H,4,8-11H2,1-3H3;4-6,11-12,26H,3,7-10H2,1-2H3;1-5,10-11,25H,6-9H2,(H,20,21,22,23);1-3,8,22H,4-7H2,(H,17,18,19,20).
What are the key properties of 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol?
3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol has a molecular weight of 2019.00 g/mol, XLogP of 17.16, 17 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol;3-(8-bromo-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol is sourced from PubChem (CID 157290177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).