[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone

C92H104N16O10S4 — CID 160710933

IUPAC[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4C(C)C)s3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCCC4CO)s3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC[C@H]4CO)s3)n2)c1.CC1CCCN(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C24H28N4O2S.C23H26N4O3S.C23H26N4O2S.C22H24N4O3S/c1-15(2)20-8-5-13-28(20)23(30)22-10-9-21(31-22)19-11-12-25-24(27-19)26-18-7-4-6-17(14-18)16(3)29;1-15(29)16-5-4-6-17(13-16)25-23-24-11-10-19(26-23)20-8-9-21(31-20)22(30)27-12-3-2-7-18(27)14-28;1-15-5-4-12-27(14-15)22(29)21-9-8-20(30-21)19-10-11-24-23(26-19)25-18-7-3-6-17(13-18)16(2)28;1-14(28)15-4-2-5-16(12-15)24-22-23-10-9-18(25-22)19-7-8-20(30-19)21(29)26-11-3-6-17(26)13-27/h4,6-7,9-12,14-16,20,29H,5,8,13H2,1-3H3,(H,25,26,27);4-6,8-11,13,15,18,28-29H,2-3,7,12,14H2,1H3,(H,24,25,26);3,6-11,13,15-16,28H,4-5,12,14H2,1-2H3,(H,24,25,26);2,4-5,7-10,12,14,17,27-28H,3,6,11,13H2,1H3,(H,23,24,25)/t;;;14?,17-/m...0/s1
InChIKeyRRVRBYPFIDZSHB-BAHJFUIWSA-N
MW1722.21 g/mol
LogP17.72
Rot. Bonds23

About [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone

[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 160710933) has the molecular formula C92H104N16O10S4 and a molecular weight of 1722.21 g/mol. Its IUPAC name is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID160710933
Molecular FormulaC92H104N16O10S4
Molecular Weight1722.21 g/mol
Exact Mass1720.70
IUPAC Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4C(C)C)s3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCCC4CO)s3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC[C@H]4CO)s3)n2)c1.CC1CCCN(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C24H28N4O2S.C23H26N4O3S.C23H26N4O2S.C22H24N4O3S/c1-15(2)20-8-5-13-28(20)23(30)22-10-9-21(31-22)19-11-12-25-24(27-19)26-18-7-4-6-17(14-18)16(3)29;1-15(29)16-5-4-6-17(13-16)25-23-24-11-10-19(26-23)20-8-9-21(31-20)22(30)27-12-3-2-7-18(27)14-28;1-15-5-4-12-27(14-15)22(29)21-9-8-20(30-21)19-10-11-24-23(26-19)25-18-7-3-6-17(13-18)16(2)28;1-14(28)15-4-2-5-16(12-15)24-22-23-10-9-18(25-22)19-7-8-20(30-19)21(29)26-11-3-6-17(26)13-27/h4,6-7,9-12,14-16,20,29H,5,8,13H2,1-3H3,(H,25,26,27);4-6,8-11,13,15,18,28-29H,2-3,7,12,14H2,1H3,(H,24,25,26);3,6-11,13,15-16,28H,4-5,12,14H2,1-2H3,(H,24,25,26);2,4-5,7-10,12,14,17,27-28H,3,6,11,13H2,1H3,(H,23,24,25)/t;;;14?,17-/m...0/s1
InChIKeyRRVRBYPFIDZSHB-BAHJFUIWSA-N
XLogP17.72
TPSA353.86 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001722.21
LogP ≤ 517.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 160710933) is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4C(C)C)s3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCCC4CO)s3)n2)c1.CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC[C@H]4CO)s3)n2)c1.CC1CCCN(C(=O)c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)C1.
What is the InChIKey of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is RRVRBYPFIDZSHB-BAHJFUIWSA-N. The full InChI is InChI=1S/C24H28N4O2S.C23H26N4O3S.C23H26N4O2S.C22H24N4O3S/c1-15(2)20-8-5-13-28(20)23(30)22-10-9-21(31-22)19-11-12-25-24(27-19)26-18-7-4-6-17(14-18)16(3)29;1-15(29)16-5-4-6-17(13-16)25-23-24-11-10-19(26-23)20-8-9-21(31-20)22(30)27-12-3-2-7-18(27)14-28;1-15-5-4-12-27(14-15)22(29)21-9-8-20(30-21)19-10-11-24-23(26-19)25-18-7-3-6-17(13-18)16(2)28;1-14(28)15-4-2-5-16(12-15)24-22-23-10-9-18(25-22)19-7-8-20(30-19)21(29)26-11-3-6-17(26)13-27/h4,6-7,9-12,14-16,20,29H,5,8,13H2,1-3H3,(H,25,26,27);4-6,8-11,13,15,18,28-29H,2-3,7,12,14H2,1H3,(H,24,25,26);3,6-11,13,15-16,28H,4-5,12,14H2,1-2H3,(H,24,25,26);2,4-5,7-10,12,14,17,27-28H,3,6,11,13H2,1H3,(H,23,24,25)/t;;;14?,17-/m...0/s1.
What are the key properties of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 1722.21 g/mol, XLogP of 17.72, 23 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpiperidin-1-yl)methanone;[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 160710933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).