3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione

C26H29ClF2N6O2S — CID 146445112

IUPAC3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CN(CC(F)F)C4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C26H29ClF2N6O2S/c1-14-4-17(27)5-19(20(14)10-34-15(2)7-30-8-16(34)3)24-25-21(31-13-32-24)6-18(38-25)9-35-23(36)12-33(26(35)37)11-22(28)29/h4-6,13,15-16,22,30H,7-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyLIWVLKHJUXSQFH-HOTGVXAUSA-N
MW563.07 g/mol
LogP4.53
Rot. Bonds7

About 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione

3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione (PubChem CID 146445112) has the molecular formula C26H29ClF2N6O2S and a molecular weight of 563.07 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione
PubChem CID146445112
Molecular FormulaC26H29ClF2N6O2S
Molecular Weight563.07 g/mol
Exact Mass562.17
IUPAC Name3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CN(CC(F)F)C4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C26H29ClF2N6O2S/c1-14-4-17(27)5-19(20(14)10-34-15(2)7-30-8-16(34)3)24-25-21(31-13-32-24)6-18(38-25)9-35-23(36)12-33(26(35)37)11-22(28)29/h4-6,13,15-16,22,30H,7-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyLIWVLKHJUXSQFH-HOTGVXAUSA-N
XLogP4.53
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.07
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione (CID 146445112) is 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CN(CC(F)F)C4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C.
What is the InChIKey of 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione?
The InChIKey is LIWVLKHJUXSQFH-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H29ClF2N6O2S/c1-14-4-17(27)5-19(20(14)10-34-15(2)7-30-8-16(34)3)24-25-21(31-13-32-24)6-18(38-25)9-35-23(36)12-33(26(35)37)11-22(28)29/h4-6,13,15-16,22,30H,7-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione?
3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione has a molecular weight of 563.07 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2-difluoroethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 146445112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).