1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine

C41H42N10O2S2 — CID 162111180

About 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine

1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine (PubChem CID 162111180) has the molecular formula C41H42N10O2S2 and a molecular weight of 770.99 g/mol. Its IUPAC name is 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine.

Molecular Properties

• Compound Name: 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine
• PubChem CID: 162111180
• Molecular Formula: C41H42N10O2S2
• Molecular Weight: 770.99 g/mol
• Exact Mass: 770.29
• IUPAC Name: 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine
• SMILES: NC1CN(c2ncc3cc(-c4ccccc4)sc3n2)CCCN1.Nc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2cc(-c3ccccc3)sc2n1
• InChI: InChI=1S/C24H23N5O2S.C17H19N5S/c25-24-26-22(19-15-20(32-23(19)27-24)17-7-3-1-4-8-17)29-13-11-28(12-14-29)21(30)16-31-18-9-5-2-6-10-18;18-15-11-22(8-4-7-19-15)17-20-10-13-9-14(23-16(13)21-17)12-5-2-1-3-6-12/h1-10,15H,11-14,16H2,(H2,25,26,27);1-3,5-6,9-10,15,19H,4,7-8,11,18H2
• InChIKey: ZGEDIPOCGLOALG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 151.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.99
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine?

The IUPAC name of 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine (CID 162111180) is 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine.

What is the SMILES notation for 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine?

The canonical SMILES for 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine is NC1CN(c2ncc3cc(-c4ccccc4)sc3n2)CCCN1.Nc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2cc(-c3ccccc3)sc2n1.

What is the InChIKey of 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine?

The InChIKey is ZGEDIPOCGLOALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S.C17H19N5S/c25-24-26-22(19-15-20(32-23(19)27-24)17-7-3-1-4-8-17)29-13-11-28(12-14-29)21(30)16-31-18-9-5-2-6-10-18;18-15-11-22(8-4-7-19-15)17-20-10-13-9-14(23-16(13)21-17)12-5-2-1-3-6-12/h1-10,15H,11-14,16H2,(H2,25,26,27);1-3,5-6,9-10,15,19H,4,7-8,11,18H2.

What are the key properties of 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine?

1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine has a molecular weight of 770.99 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone;4-(6-phenylthieno[2,3-d]pyrimidin-2-yl)-1,4-diazepan-2-amine is sourced from PubChem (CID 162111180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).