2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride

C62H63ClN12O6S2 — CID 157478132

About 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride

2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride (PubChem CID 157478132) has the molecular formula C62H63ClN12O6S2 and a molecular weight of 1171.85 g/mol. Its IUPAC name is 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride
• PubChem CID: 157478132
• Molecular Formula: C62H63ClN12O6S2
• Molecular Weight: 1171.85 g/mol
• Exact Mass: 1170.41
• IUPAC Name: 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride
• SMILES: CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CN)nc2s1.CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CNC(=O)OCc3ccccc3)nc2s1.Cl
• InChI: InChI=1S/C35H34N6O4S.C27H28N6O2S.ClH/c1-2-28-21-29-31(38-34(39-32(29)46-28)37-30(42)22-36-35(44)45-23-24-9-5-3-6-10-24)40-17-19-41(20-18-40)33(43)27-15-13-26(14-16-27)25-11-7-4-8-12-25;1-2-21-16-22-24(30-27(29-23(34)17-28)31-25(22)36-21)32-12-14-33(15-13-32)26(35)20-10-8-19(9-11-20)18-6-4-3-5-7-18;/h3-16,21H,2,17-20,22-23H2,1H3,(H,36,44)(H,37,38,39,42);3-11,16H,2,12-15,17,28H2,1H3,(H,29,30,31,34);1H
• InChIKey: UIYKVFIPTSDQFW-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 221.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.85
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride?

The IUPAC name of 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride (CID 157478132) is 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride.

What is the SMILES notation for 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride?

The canonical SMILES for 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CN)nc2s1.CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CNC(=O)OCc3ccccc3)nc2s1.Cl.

What is the InChIKey of 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride?

The InChIKey is UIYKVFIPTSDQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O4S.C27H28N6O2S.ClH/c1-2-28-21-29-31(38-34(39-32(29)46-28)37-30(42)22-36-35(44)45-23-24-9-5-3-6-10-24)40-17-19-41(20-18-40)33(43)27-15-13-26(14-16-27)25-11-7-4-8-12-25;1-2-21-16-22-24(30-27(29-23(34)17-28)31-25(22)36-21)32-12-14-33(15-13-32)26(35)20-10-8-19(9-11-20)18-6-4-3-5-7-18;/h3-16,21H,2,17-20,22-23H2,1H3,(H,36,44)(H,37,38,39,42);3-11,16H,2,12-15,17,28H2,1H3,(H,29,30,31,34);1H.

What are the key properties of 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride?

2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride has a molecular weight of 1171.85 g/mol, XLogP of 9.95, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide;benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate;hydrochloride is sourced from PubChem (CID 157478132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).