3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one

C47H53ClN12O4S2 — CID 87158461

IUPAC3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one
SMILESCCCCCc1nc2c(N3CCN(C(=O)C(Oc4ccc(OC)cc4)C(COc4ccc(Cl)cc4)N4CCN(c5nc(N)nc6sc(-c7ccc(C)cc7)nc56)CC4)CC3)nc(N)nc2s1
InChIInChI=1S/C47H53ClN12O4S2/c1-4-5-6-7-36-51-37-40(53-46(49)55-43(37)65-36)59-24-26-60(27-25-59)45(61)39(64-34-18-16-32(62-3)17-19-34)35(28-63-33-14-12-31(48)13-15-33)57-20-22-58(23-21-57)41-38-44(56-47(50)54-41)66-42(52-38)30-10-8-29(2)9-11-30/h8-19,35,39H,4-7,20-28H2,1-3H3,(H2,49,53,55)(H2,50,54,56)
InChIKeyLNZFDSRVUFBXOM-UHFFFAOYSA-N
MW949.61 g/mol
LogP7.39
Rot. Bonds16

About 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one

3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one (PubChem CID 87158461) has the molecular formula C47H53ClN12O4S2 and a molecular weight of 949.61 g/mol. Its IUPAC name is 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one
PubChem CID87158461
Molecular FormulaC47H53ClN12O4S2
Molecular Weight949.61 g/mol
Exact Mass948.34
IUPAC Name3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one
SMILESCCCCCc1nc2c(N3CCN(C(=O)C(Oc4ccc(OC)cc4)C(COc4ccc(Cl)cc4)N4CCN(c5nc(N)nc6sc(-c7ccc(C)cc7)nc56)CC4)CC3)nc(N)nc2s1
InChIInChI=1S/C47H53ClN12O4S2/c1-4-5-6-7-36-51-37-40(53-46(49)55-43(37)65-36)59-24-26-60(27-25-59)45(61)39(64-34-18-16-32(62-3)17-19-34)35(28-63-33-14-12-31(48)13-15-33)57-20-22-58(23-21-57)41-38-44(56-47(50)54-41)66-42(52-38)30-10-8-29(2)9-11-30/h8-19,35,39H,4-7,20-28H2,1-3H3,(H2,49,53,55)(H2,50,54,56)
InChIKeyLNZFDSRVUFBXOM-UHFFFAOYSA-N
XLogP7.39
TPSA187.10 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.61
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one?
The IUPAC name of 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one (CID 87158461) is 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one.
What is the SMILES notation for 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one?
The canonical SMILES for 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one is CCCCCc1nc2c(N3CCN(C(=O)C(Oc4ccc(OC)cc4)C(COc4ccc(Cl)cc4)N4CCN(c5nc(N)nc6sc(-c7ccc(C)cc7)nc56)CC4)CC3)nc(N)nc2s1.
What is the InChIKey of 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one?
The InChIKey is LNZFDSRVUFBXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53ClN12O4S2/c1-4-5-6-7-36-51-37-40(53-46(49)55-43(37)65-36)59-24-26-60(27-25-59)45(61)39(64-34-18-16-32(62-3)17-19-34)35(28-63-33-14-12-31(48)13-15-33)57-20-22-58(23-21-57)41-38-44(56-47(50)54-41)66-42(52-38)30-10-8-29(2)9-11-30/h8-19,35,39H,4-7,20-28H2,1-3H3,(H2,49,53,55)(H2,50,54,56).
What are the key properties of 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one?
3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one has a molecular weight of 949.61 g/mol, XLogP of 7.39, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one is sourced from PubChem (CID 87158461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).