7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

C47H55BrN12O4S2 — CID 158435685

About 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 158435685) has the molecular formula C47H55BrN12O4S2 and a molecular weight of 996.07 g/mol. Its IUPAC name is 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 158435685
• Molecular Formula: C47H55BrN12O4S2
• Molecular Weight: 996.07 g/mol
• Exact Mass: 994.31
• IUPAC Name: 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
• SMILES: COc1cc(OCCCBr)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.COc1cc(OCCCN2CCN(C)CC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
• InChI: InChI=1S/C26H33N7O2S.C21H22BrN5O2S/c1-18-24(25-23(36-18)16-27-26(30-25)29-19-15-28-32(3)17-19)21-7-6-20(14-22(21)34-4)35-13-5-8-33-11-9-31(2)10-12-33;1-13-19(16-6-5-15(9-17(16)28-3)29-8-4-7-22)20-18(30-13)11-23-21(26-20)25-14-10-24-27(2)12-14/h6-7,14-17H,5,8-13H2,1-4H3,(H,27,29,30);5-6,9-12H,4,7-8H2,1-3H3,(H,23,25,26)
• InChIKey: HCEQVFYVAWDHAG-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 154.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.07
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?

The IUPAC name of 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 158435685) is 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(OCCCBr)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.COc1cc(OCCCN2CCN(C)CC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12.

What is the InChIKey of 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?

The InChIKey is HCEQVFYVAWDHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2S.C21H22BrN5O2S/c1-18-24(25-23(36-18)16-27-26(30-25)29-19-15-28-32(3)17-19)21-7-6-20(14-22(21)34-4)35-13-5-8-33-11-9-31(2)10-12-33;1-13-19(16-6-5-15(9-17(16)28-3)29-8-4-7-22)20-18(30-13)11-23-21(26-20)25-14-10-24-27(2)12-14/h6-7,14-17H,5,8-13H2,1-4H3,(H,27,29,30);5-6,9-12H,4,7-8H2,1-3H3,(H,23,25,26).

What are the key properties of 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?

7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 996.07 g/mol, XLogP of 9.48, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3-bromopropoxy)-2-methoxyphenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine;7-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 158435685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).