1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone

C72H76N12O7S3 — CID 157434599

IUPAC1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)n2)c1.CCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1.COC1CCN(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C25H22N4O2S.C25H30N4O2S.C22H24N4O3S/c1-16(30)17-7-4-8-20(13-17)27-25-26-12-11-21(28-25)22-9-10-23(32-22)24(31)29-14-18-5-2-3-6-19(18)15-29;1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30;1-14(27)15-4-3-5-16(12-15)24-22-23-10-8-18(25-22)19-6-7-20(30-19)21(28)26-11-9-17(13-26)29-2/h2-13,16,30H,14-15H2,1H3,(H,26,27,28);5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28);3-8,10,12,14,17,27H,9,11,13H2,1-2H3,(H,23,24,25)
InChIKeyBQYHIQOIMWZKBJ-UHFFFAOYSA-N
MW1317.68 g/mol
LogP14.67
Rot. Bonds17

About 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone

1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 157434599) has the molecular formula C72H76N12O7S3 and a molecular weight of 1317.68 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID157434599
Molecular FormulaC72H76N12O7S3
Molecular Weight1317.68 g/mol
Exact Mass1316.51
IUPAC Name1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)n2)c1.CCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1.COC1CCN(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C25H22N4O2S.C25H30N4O2S.C22H24N4O3S/c1-16(30)17-7-4-8-20(13-17)27-25-26-12-11-21(28-25)22-9-10-23(32-22)24(31)29-14-18-5-2-3-6-19(18)15-29;1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30;1-14(27)15-4-3-5-16(12-15)24-22-23-10-8-18(25-22)19-6-7-20(30-19)21(28)26-11-9-17(13-26)29-2/h2-13,16,30H,14-15H2,1H3,(H,26,27,28);5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28);3-8,10,12,14,17,27H,9,11,13H2,1-2H3,(H,23,24,25)
InChIKeyBQYHIQOIMWZKBJ-UHFFFAOYSA-N
XLogP14.67
TPSA244.28 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.68
LogP ≤ 514.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone with MolForge

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Related Compounds

1,3-Dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
CID 59468453
[4-[5-[2-[3-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone
CID 59468477
[5-[2-[3-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 59468505
[5-[2-[3-(1-Hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 68260504
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone
CID 157232108
2-(5-acetylthiophen-2-yl)acetic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetate;2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]acetic acid;2-[5-[2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methyl-N-phenylacetamide;1-[5-[(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl]thiophen-2-yl]ethanone
CID 157284490
N-(4-hydroxybutyl)-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[3-(hydroxymethyl)phenyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-(1H-indol-6-ylmethyl)-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(methanesulfonamido)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 157288494
[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
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-3-carboxamide;N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 157437469
N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;2-(cyclopropylmethyl)-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one;2-ethyl-1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]hex-5-yn-1-one
CID 157770827
4-(Dimethylamino)-1-[3-[3-[5-(2,6-dimethylphenyl)thiophen-2-yl]anilino]phenyl]butan-1-one;[3-[3-[5-(2-ethylphenyl)thiophen-2-yl]anilino]phenyl]-[4-(3-methylbutyl)cyclohexyl]methanone;[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[4-[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]phenyl]propan-1-one
CID 157895507
4-[5-(2-ethylphenyl)thiophen-2-yl]-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine;3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;2-[3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]acetonitrile;1-[3-[[4-[5-[2-(methoxymethyl)phenyl]thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
CID 157928042

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone (CID 157434599) is 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)n2)c1.CCC1CCC(C)N(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1.COC1CCN(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is BQYHIQOIMWZKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S.C25H30N4O2S.C22H24N4O3S/c1-16(30)17-7-4-8-20(13-17)27-25-26-12-11-21(28-25)22-9-10-23(32-22)24(31)29-14-18-5-2-3-6-19(18)15-29;1-4-18-9-8-16(2)29(15-18)24(31)23-11-10-22(32-23)21-12-13-26-25(28-21)27-20-7-5-6-19(14-20)17(3)30;1-14(27)15-4-3-5-16(12-15)24-22-23-10-8-18(25-22)19-6-7-20(30-19)21(28)26-11-9-17(13-26)29-2/h2-13,16,30H,14-15H2,1H3,(H,26,27,28);5-7,10-14,16-18,30H,4,8-9,15H2,1-3H3,(H,26,27,28);3-8,10,12,14,17,27H,9,11,13H2,1-2H3,(H,23,24,25).
What are the key properties of 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone?
1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 1317.68 g/mol, XLogP of 14.67, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 157434599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).