1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one

C25H30ClN5OS — CID 146445252

IUPAC1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4CCCC4=O)sc23)c1CN1C[C@@H](C)NC[C@@H]1C
InChIInChI=1S/C25H30ClN5OS/c1-15-7-18(26)8-20(21(15)13-31-11-16(2)27-10-17(31)3)24-25-22(28-14-29-24)9-19(33-25)12-30-6-4-5-23(30)32/h7-9,14,16-17,27H,4-6,10-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyFLUKQAWXSPXVBF-SJORKVTESA-N
MW484.07 g/mol
LogP4.62
Rot. Bonds5

About 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one

1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one (PubChem CID 146445252) has the molecular formula C25H30ClN5OS and a molecular weight of 484.07 g/mol. Its IUPAC name is 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one
PubChem CID146445252
Molecular FormulaC25H30ClN5OS
Molecular Weight484.07 g/mol
Exact Mass483.19
IUPAC Name1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4CCCC4=O)sc23)c1CN1C[C@@H](C)NC[C@@H]1C
InChIInChI=1S/C25H30ClN5OS/c1-15-7-18(26)8-20(21(15)13-31-11-16(2)27-10-17(31)3)24-25-22(28-14-29-24)9-19(33-25)12-30-6-4-5-23(30)32/h7-9,14,16-17,27H,4-6,10-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyFLUKQAWXSPXVBF-SJORKVTESA-N
XLogP4.62
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.07
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one (CID 146445252) is 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one is Cc1cc(Cl)cc(-c2ncnc3cc(CN4CCCC4=O)sc23)c1CN1C[C@@H](C)NC[C@@H]1C.
What is the InChIKey of 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one?
The InChIKey is FLUKQAWXSPXVBF-SJORKVTESA-N. The full InChI is InChI=1S/C25H30ClN5OS/c1-15-7-18(26)8-20(21(15)13-31-11-16(2)27-10-17(31)3)24-25-22(28-14-29-24)9-19(33-25)12-30-6-4-5-23(30)32/h7-9,14,16-17,27H,4-6,10-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one?
1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one has a molecular weight of 484.07 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146445252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).