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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

C46H52BrN11O4S2 — CID 159471597

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-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 159471597) has the molecular formula C46H52BrN11O4S2 and a molecular weight of 967.03 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-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 159471597
• Molecular Formula: C46H52BrN11O4S2
• Molecular Weight: 967.03 g/mol
• Exact Mass: 965.28
• 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-pyrrolidin-1-ylpropoxy)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(OCCCN2CCCC2)ccc1-c1c(C)sc2cnc(Nc3cnn(C)c3)nc12
• InChI: InChI=1S/C25H30N6O2S.C21H22BrN5O2S/c1-17-23(24-22(34-17)15-26-25(29-24)28-18-14-27-30(2)16-18)20-8-7-19(13-21(20)32-3)33-12-6-11-31-9-4-5-10-31;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/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,26,28,29);5-6,9-12H,4,7-8H2,1-3H3,(H,23,25,26)
• InChIKey: LVWLUUOCLYTVCB-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.03
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 159471597) 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-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)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(OCCCN2CCCC2)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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?

The InChIKey is LVWLUUOCLYTVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S.C21H22BrN5O2S/c1-17-23(24-22(34-17)15-26-25(29-24)28-18-14-27-30(2)16-18)20-8-7-19(13-21(20)32-3)33-12-6-11-31-9-4-5-10-31;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/h7-8,13-16H,4-6,9-12H2,1-3H3,(H,26,28,29);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-pyrrolidin-1-ylpropoxy)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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 967.03 g/mol, XLogP of 10.33, 17 rotatable bonds, 2 hydrogen bond donors, and 17 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-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 159471597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).