[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol

C59H59N9O2S2 — CID 157420856

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccccc4-c4ccccc4)s3)n2)c1.Cc1cccc(C)c1-c1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)n2)s1
InChIInChI=1S/C31H36N6OS.C28H23N3OS/c1-22-7-5-8-23(2)29(22)28-12-11-27(39-28)26-13-14-32-31(34-26)33-25-10-6-9-24(21-25)30(38)37-19-17-36(18-20-37)16-15-35(3)4;1-19(32)21-10-7-11-22(18-21)30-28-29-17-16-25(31-28)27-15-14-26(33-27)24-13-6-5-12-23(24)20-8-3-2-4-9-20/h5-14,21H,15-20H2,1-4H3,(H,32,33,34);2-19,32H,1H3,(H,29,30,31)
InChIKeyBPJQNMDZLIOOFV-UHFFFAOYSA-N
MW990.32 g/mol
LogP12.89
Rot. Bonds14

About [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol (PubChem CID 157420856) has the molecular formula C59H59N9O2S2 and a molecular weight of 990.32 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
PubChem CID157420856
Molecular FormulaC59H59N9O2S2
Molecular Weight990.32 g/mol
Exact Mass989.42
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccccc4-c4ccccc4)s3)n2)c1.Cc1cccc(C)c1-c1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)n2)s1
InChIInChI=1S/C31H36N6OS.C28H23N3OS/c1-22-7-5-8-23(2)29(22)28-12-11-27(39-28)26-13-14-32-31(34-26)33-25-10-6-9-24(21-25)30(38)37-19-17-36(18-20-37)16-15-35(3)4;1-19(32)21-10-7-11-22(18-21)30-28-29-17-16-25(31-28)27-15-14-26(33-27)24-13-6-5-12-23(24)20-8-3-2-4-9-20/h5-14,21H,15-20H2,1-4H3,(H,32,33,34);2-19,32H,1H3,(H,29,30,31)
InChIKeyBPJQNMDZLIOOFV-UHFFFAOYSA-N
XLogP12.89
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.32
LogP ≤ 512.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol with MolForge

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Related Compounds

2-[2-(Hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044297
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-3-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
CID 11341026
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
CID 11409458
N-[3-(hydroxymethyl)phenyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036686
N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036687
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
CID 16666699
2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58043873
(4-Ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone
CID 58110352
3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde
CID 58879879
5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 58879914
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(1-naphthalen-2-ylethyl)thiophene-2-carboxamide
CID 58879926
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
CID 59468359

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol (CID 157420856) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol is CC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccccc4-c4ccccc4)s3)n2)c1.Cc1cccc(C)c1-c1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)n2)s1.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The InChIKey is BPJQNMDZLIOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6OS.C28H23N3OS/c1-22-7-5-8-23(2)29(22)28-12-11-27(39-28)26-13-14-32-31(34-26)33-25-10-6-9-24(21-25)30(38)37-19-17-36(18-20-37)16-15-35(3)4;1-19(32)21-10-7-11-22(18-21)30-28-29-17-16-25(31-28)27-15-14-26(33-27)24-13-6-5-12-23(24)20-8-3-2-4-9-20/h5-14,21H,15-20H2,1-4H3,(H,32,33,34);2-19,32H,1H3,(H,29,30,31).
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol has a molecular weight of 990.32 g/mol, XLogP of 12.89, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;1-[3-[[4-[5-(2-phenylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 157420856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).