N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide

C117H126N22O14S4 — CID 159494451

About N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide (PubChem CID 159494451) has the molecular formula C117H126N22O14S4 and a molecular weight of 2192.70 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
• PubChem CID: 159494451
• Molecular Formula: C117H126N22O14S4
• Molecular Weight: 2192.70 g/mol
• Exact Mass: 2190.87
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
• SMILES: COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)s2)cc(OC)c1.COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCN(CCO)CC5)c4)n3)s2)c1.COc1cccc(NC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCN(CCO)CC5)c4)n3)s2)c1.O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1
• InChI: InChI=1S/C31H36N6O3S.C29H32N6O3S.C29H31N5O4S.C28H27N5O4S/c1-40-26-7-3-4-23(21-26)10-12-32-30(39)29-9-8-28(41-29)27-11-13-33-31(35-27)34-25-6-2-5-24(20-25)22-37-16-14-36(15-17-37)18-19-38;1-38-24-7-3-6-23(19-24)31-28(37)27-9-8-26(39-27)25-10-11-30-29(33-25)32-22-5-2-4-21(18-22)20-35-14-12-34(13-15-35)16-17-36;1-36-23-15-21(16-24(17-23)37-2)18-31-28(35)27-7-6-26(39-27)25-8-9-30-29(33-25)32-22-5-3-4-20(14-22)19-34-10-12-38-13-11-34;34-27(30-16-19-4-5-23-24(15-19)37-18-36-23)26-7-6-25(38-26)22-8-9-29-28(32-22)31-21-3-1-2-20(14-21)17-33-10-12-35-13-11-33/h2-9,11,13,20-21,38H,10,12,14-19,22H2,1H3,(H,32,39)(H,33,34,35);2-11,18-19,36H,12-17,20H2,1H3,(H,31,37)(H,30,32,33);3-9,14-17H,10-13,18-19H2,1-2H3,(H,31,35)(H,30,32,33);1-9,14-15H,10-13,16-18H2,(H,30,34)(H,29,31,32)
• InChIKey: LYPJSFHDKGFNOL-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 401.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2192.70
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide (CID 159494451) is N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)s2)cc(OC)c1.COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCN(CCO)CC5)c4)n3)s2)c1.COc1cccc(NC(=O)c2ccc(-c3ccnc(Nc4cccc(CN5CCN(CCO)CC5)c4)n3)s2)c1.O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)s1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide?

The InChIKey is LYPJSFHDKGFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S.C29H32N6O3S.C29H31N5O4S.C28H27N5O4S/c1-40-26-7-3-4-23(21-26)10-12-32-30(39)29-9-8-28(41-29)27-11-13-33-31(35-27)34-25-6-2-5-24(20-25)22-37-16-14-36(15-17-37)18-19-38;1-38-24-7-3-6-23(19-24)31-28(37)27-9-8-26(39-27)25-10-11-30-29(33-25)32-22-5-2-4-21(18-22)20-35-14-12-34(13-15-35)16-17-36;1-36-23-15-21(16-24(17-23)37-2)18-31-28(35)27-7-6-26(39-27)25-8-9-30-29(33-25)32-22-5-3-4-20(14-22)19-34-10-12-38-13-11-34;34-27(30-16-19-4-5-23-24(15-19)37-18-36-23)26-7-6-25(38-26)22-8-9-29-28(32-22)31-21-3-1-2-20(14-21)17-33-10-12-35-13-11-33/h2-9,11,13,20-21,38H,10,12,14-19,22H2,1H3,(H,32,39)(H,33,34,35);2-11,18-19,36H,12-17,20H2,1H3,(H,31,37)(H,30,32,33);3-9,14-17H,10-13,18-19H2,1-2H3,(H,31,35)(H,30,32,33);1-9,14-15H,10-13,16-18H2,(H,30,34)(H,29,31,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide has a molecular weight of 2192.70 g/mol, XLogP of 17.53, 40 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 159494451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).