5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C93H104N16O10S3 — CID 157470557

About 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 157470557) has the molecular formula C93H104N16O10S3 and a molecular weight of 1702.16 g/mol. Its IUPAC name is 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 157470557
• Molecular Formula: C93H104N16O10S3
• Molecular Weight: 1702.16 g/mol
• Exact Mass: 1700.73
• IUPAC Name: 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCC(O)CC5)cc4)n3)s2)c1.COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(OCCCN5CCC(CO)CC5)cc4)n3)s2)c1.COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5=O)c4)n3)s2)c1
• InChI: InChI=1S/C33H39N5O4S.C31H35N5O3S.C29H30N6O3S/c1-41-28-5-2-4-24(22-28)12-16-34-32(40)31-11-10-30(43-31)29-13-17-35-33(37-29)36-26-6-8-27(9-7-26)42-21-3-18-38-19-14-25(23-39)15-20-38;1-39-26-4-2-3-23(21-26)11-16-32-30(38)29-10-9-28(40-29)27-12-17-33-31(35-27)34-24-7-5-22(6-8-24)13-18-36-19-14-25(37)15-20-36;1-34-15-16-35(27(36)19-34)22-7-4-6-21(18-22)32-29-31-14-12-24(33-29)25-9-10-26(39-25)28(37)30-13-11-20-5-3-8-23(17-20)38-2/h2,4-11,13,17,22,25,39H,3,12,14-16,18-21,23H2,1H3,(H,34,40)(H,35,36,37);2-10,12,17,21,25,37H,11,13-16,18-20H2,1H3,(H,32,38)(H,33,34,35);3-10,12,14,17-18H,11,13,15-16,19H2,1-2H3,(H,30,37)(H,31,32,33)
• InChIKey: BUZDGFDSNBSBJH-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 308.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1702.16
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 157470557) is 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCC(O)CC5)cc4)n3)s2)c1.COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(OCCCN5CCC(CO)CC5)cc4)n3)s2)c1.COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5=O)c4)n3)s2)c1.

What is the InChIKey of 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is BUZDGFDSNBSBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S.C31H35N5O3S.C29H30N6O3S/c1-41-28-5-2-4-24(22-28)12-16-34-32(40)31-11-10-30(43-31)29-13-17-35-33(37-29)36-26-6-8-27(9-7-26)42-21-3-18-38-19-14-25(23-39)15-20-38;1-39-26-4-2-3-23(21-26)11-16-32-30(38)29-10-9-28(40-29)27-12-17-33-31(35-27)34-24-7-5-22(6-8-24)13-18-36-19-14-25(37)15-20-36;1-34-15-16-35(27(36)19-34)22-7-4-6-21(18-22)32-29-31-14-12-24(33-29)25-9-10-26(39-25)28(37)30-13-11-20-5-3-8-23(17-20)38-2/h2,4-11,13,17,22,25,39H,3,12,14-16,18-21,23H2,1H3,(H,34,40)(H,35,36,37);2-10,12,17,21,25,37H,11,13-16,18-20H2,1H3,(H,32,38)(H,33,34,35);3-10,12,14,17-18H,11,13,15-16,19H2,1-2H3,(H,30,37)(H,31,32,33).

What are the key properties of 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 1702.16 g/mol, XLogP of 14.54, 34 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 157470557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).