1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol

C72H68N8O7S5 — CID 159737935

IUPAC1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCOc1cccc(CS(=O)(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1.Cc1cccc(CS(=O)(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1.Cc1cccc(Cc2nccc(-c3ccc(NCc4ccccn4)s3)n2)c1
InChIInChI=1S/C25H24N2O4S2.C25H24N2O3S2.C22H20N4S/c1-17(28)20-7-3-5-18(13-20)15-24-26-12-11-22(27-24)23-9-10-25(32-23)33(29,30)16-19-6-4-8-21(14-19)31-2;1-17-5-3-7-20(13-17)16-32(29,30)25-10-9-23(31-25)22-11-12-26-24(27-22)15-19-6-4-8-21(14-19)18(2)28;1-16-5-4-6-17(13-16)14-21-24-12-10-19(26-21)20-8-9-22(27-20)25-15-18-7-2-3-11-23-18/h3-14,17,28H,15-16H2,1-2H3;3-14,18,28H,15-16H2,1-2H3;2-13,25H,14-15H2,1H3
InChIKeyNCBNXDHZWIRNGM-UHFFFAOYSA-N
MW1317.72 g/mol
LogP15.07
Rot. Bonds21

About 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol

1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (PubChem CID 159737935) has the molecular formula C72H68N8O7S5 and a molecular weight of 1317.72 g/mol. Its IUPAC name is 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
PubChem CID159737935
Molecular FormulaC72H68N8O7S5
Molecular Weight1317.72 g/mol
Exact Mass1316.38
IUPAC Name1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCOc1cccc(CS(=O)(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1.Cc1cccc(CS(=O)(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1.Cc1cccc(Cc2nccc(-c3ccc(NCc4ccccn4)s3)n2)c1
InChIInChI=1S/C25H24N2O4S2.C25H24N2O3S2.C22H20N4S/c1-17(28)20-7-3-5-18(13-20)15-24-26-12-11-22(27-24)23-9-10-25(32-23)33(29,30)16-19-6-4-8-21(14-19)31-2;1-17-5-3-7-20(13-17)16-32(29,30)25-10-9-23(31-25)22-11-12-26-24(27-22)15-19-6-4-8-21(14-19)18(2)28;1-16-5-4-6-17(13-16)14-21-24-12-10-19(26-21)20-8-9-22(27-20)25-15-18-7-2-3-11-23-18/h3-14,17,28H,15-16H2,1-2H3;3-14,18,28H,15-16H2,1-2H3;2-13,25H,14-15H2,1H3
InChIKeyNCBNXDHZWIRNGM-UHFFFAOYSA-N
XLogP15.07
TPSA220.23 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.72
LogP ≤ 515.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol with MolForge

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Related Compounds

5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine
CID 59607421
[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 59607480
3-(3-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 31100473
1-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)ethanol
CID 78954160
2-methoxy-N-[[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]methyl]ethanamine
CID 62748475
5-methoxy-N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281697
(1R)-1-[3-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 78934011
(1R)-1-(3-methoxyphenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 59803177
2-(3-methoxyphenyl)-6-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 42750059
6-[2-(3-methoxyphenyl)ethylamino]-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109370842
1-(4-methoxyphenyl)-2-(3-methylphenyl)ethanol
CID 60798818
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 95118543

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (CID 159737935) is 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is COc1cccc(CS(=O)(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1.Cc1cccc(CS(=O)(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1.Cc1cccc(Cc2nccc(-c3ccc(NCc4ccccn4)s3)n2)c1.
What is the InChIKey of 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The InChIKey is NCBNXDHZWIRNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S2.C25H24N2O3S2.C22H20N4S/c1-17(28)20-7-3-5-18(13-20)15-24-26-12-11-22(27-24)23-9-10-25(32-23)33(29,30)16-19-6-4-8-21(14-19)31-2;1-17-5-3-7-20(13-17)16-32(29,30)25-10-9-23(31-25)22-11-12-26-24(27-22)15-19-6-4-8-21(14-19)18(2)28;1-16-5-4-6-17(13-16)14-21-24-12-10-19(26-21)20-8-9-22(27-20)25-15-18-7-2-3-11-23-18/h3-14,17,28H,15-16H2,1-2H3;3-14,18,28H,15-16H2,1-2H3;2-13,25H,14-15H2,1H3.
What are the key properties of 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol has a molecular weight of 1317.72 g/mol, XLogP of 15.07, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-[(3-methoxyphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;5-[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)thiophen-2-amine;1-[3-[[4-[5-[(3-methylphenyl)methylsulfonyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 159737935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).