4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine

C49H61BrN10O8S4 — CID 159635624

About 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine

4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine (PubChem CID 159635624) has the molecular formula C49H61BrN10O8S4 and a molecular weight of 1126.26 g/mol. Its IUPAC name is 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine
• PubChem CID: 159635624
• Molecular Formula: C49H61BrN10O8S4
• Molecular Weight: 1126.26 g/mol
• Exact Mass: 1124.27
• IUPAC Name: 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1CS(=O)(=O)C1CC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)(C)C)CC4)csc23)cc1CS(=O)(=O)C1CC1
• InChI: InChI=1S/C29H40N6O4S2.C20H21BrN4O4S2/c1-29(2,3)35-9-7-33(8-10-35)17-22-18-40-26-24(31-28(32-25(22)26)34-11-13-39-14-12-34)20-15-21(27(38-4)30-16-20)19-41(36,37)23-5-6-23;1-28-19-13(11-31(26,27)14-2-3-14)8-12(9-22-19)16-18-17(15(21)10-30-18)24-20(23-16)25-4-6-29-7-5-25/h15-16,18,23H,5-14,17,19H2,1-4H3;8-10,14H,2-7,11H2,1H3
• InChIKey: MPRYNQFDOMYMTE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 195.50 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.26
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine?

The IUPAC name of 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine (CID 159635624) is 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine.

What is the SMILES notation for 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine?

The canonical SMILES for 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine is COc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cc1CS(=O)(=O)C1CC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)(C)C)CC4)csc23)cc1CS(=O)(=O)C1CC1.

What is the InChIKey of 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine?

The InChIKey is MPRYNQFDOMYMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4S2.C20H21BrN4O4S2/c1-29(2,3)35-9-7-33(8-10-35)17-22-18-40-26-24(31-28(32-25(22)26)34-11-13-39-14-12-34)20-15-21(27(38-4)30-16-20)19-41(36,37)23-5-6-23;1-28-19-13(11-31(26,27)14-2-3-14)8-12(9-22-19)16-18-17(15(21)10-30-18)24-20(23-16)25-4-6-29-7-5-25/h15-16,18,23H,5-14,17,19H2,1-4H3;8-10,14H,2-7,11H2,1H3.

What are the key properties of 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine?

4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine has a molecular weight of 1126.26 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine;4-[7-[(4-tert-butylpiperazin-1-yl)methyl]-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 159635624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).