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

C36H36N6O4S — CID 11950509

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

benzyl N-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 11950509) has the molecular formula C36H36N6O4S and a molecular weight of 648.79 g/mol. Its IUPAC name is benzyl N-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamate
• PubChem CID: 11950509
• Molecular Formula: C36H36N6O4S
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.25
• IUPAC Name: benzyl N-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamate
• SMILES: CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCNC(=O)OCc3ccccc3)nc2s1
• InChI: InChI=1S/C36H36N6O4S/c1-2-29-23-30-32(41-19-21-42(22-20-41)34(44)28-15-13-27(14-16-28)26-11-7-4-8-12-26)39-35(40-33(30)47-29)38-31(43)17-18-37-36(45)46-24-25-9-5-3-6-10-25/h3-16,23H,2,17-22,24H2,1H3,(H,37,45)(H,38,39,40,43)
• InChIKey: UHGSSAANIMZFKS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl N-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamate (CID 11950509) is benzyl N-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamate.

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

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

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

The InChIKey is UHGSSAANIMZFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4S/c1-2-29-23-30-32(41-19-21-42(22-20-41)34(44)28-15-13-27(14-16-28)26-11-7-4-8-12-26)39-35(40-33(30)47-29)38-31(43)17-18-37-36(45)46-24-25-9-5-3-6-10-25/h3-16,23H,2,17-22,24H2,1H3,(H,37,45)(H,38,39,40,43).

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

benzyl N-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 648.79 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 11950509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).