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

C26H29ClF3N5OS — CID 146445227

IUPAC(5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CC[C@H]4C(F)(F)F)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C26H29ClF3N5OS/c1-14-6-17(27)7-19(20(14)12-34-15(2)9-31-10-16(34)3)24-25-21(32-13-33-24)8-18(37-25)11-35-22(26(28,29)30)4-5-23(35)36/h6-8,13,15-16,22,31H,4-5,9-12H2,1-3H3/t15-,16-,22-/m0/s1
InChIKeyQXCSTLYLJKJTPV-WCJKSRRJSA-N
MW552.07 g/mol
LogP5.56
Rot. Bonds5

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

(5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 146445227) has the molecular formula C26H29ClF3N5OS and a molecular weight of 552.07 g/mol. Its IUPAC name is (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID146445227
Molecular FormulaC26H29ClF3N5OS
Molecular Weight552.07 g/mol
Exact Mass551.17
IUPAC Name(5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CC[C@H]4C(F)(F)F)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C26H29ClF3N5OS/c1-14-6-17(27)7-19(20(14)12-34-15(2)9-31-10-16(34)3)24-25-21(32-13-33-24)8-18(37-25)11-35-22(26(28,29)30)4-5-23(35)36/h6-8,13,15-16,22,31H,4-5,9-12H2,1-3H3/t15-,16-,22-/m0/s1
InChIKeyQXCSTLYLJKJTPV-WCJKSRRJSA-N
XLogP5.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one (CID 146445227) is (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CC[C@H]4C(F)(F)F)sc23)c1CN1[C@@H](C)CNC[C@@H]1C.
What is the InChIKey of (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is QXCSTLYLJKJTPV-WCJKSRRJSA-N. The full InChI is InChI=1S/C26H29ClF3N5OS/c1-14-6-17(27)7-19(20(14)12-34-15(2)9-31-10-16(34)3)24-25-21(32-13-33-24)8-18(37-25)11-35-22(26(28,29)30)4-5-23(35)36/h6-8,13,15-16,22,31H,4-5,9-12H2,1-3H3/t15-,16-,22-/m0/s1.
What are the key properties of (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
(5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 552.07 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 146445227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).