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)-1,3-diazinane-2,4-dione

C27H31ClF2N6O2S — CID 146445097

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)-1,3-diazinane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCN(CC(F)F)C4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C27H31ClF2N6O2S/c1-15-6-18(28)7-20(21(15)12-35-16(2)9-31-10-17(35)3)25-26-22(32-14-33-25)8-19(39-26)11-36-24(37)4-5-34(27(36)38)13-23(29)30/h6-8,14,16-17,23,31H,4-5,9-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyPMKLUWXCLQRHFX-IRXDYDNUSA-N
MW577.10 g/mol
LogP4.92
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)-1,3-diazinane-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)-1,3-diazinane-2,4-dione (PubChem CID 146445097) has the molecular formula C27H31ClF2N6O2S and a molecular weight of 577.10 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)-1,3-diazinane-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)-1,3-diazinane-2,4-dione
PubChem CID146445097
Molecular FormulaC27H31ClF2N6O2S
Molecular Weight577.10 g/mol
Exact Mass576.19
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)-1,3-diazinane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCN(CC(F)F)C4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C27H31ClF2N6O2S/c1-15-6-18(28)7-20(21(15)12-35-16(2)9-31-10-17(35)3)25-26-22(32-14-33-25)8-19(39-26)11-36-24(37)4-5-34(27(36)38)13-23(29)30/h6-8,14,16-17,23,31H,4-5,9-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyPMKLUWXCLQRHFX-IRXDYDNUSA-N
XLogP4.92
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.10
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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)-1,3-diazinane-2,4-dione with MolForge

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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)-1,3-diazinane-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)-1,3-diazinane-2,4-dione (CID 146445097) 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)-1,3-diazinane-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)-1,3-diazinane-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)-1,3-diazinane-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCN(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)-1,3-diazinane-2,4-dione?
The InChIKey is PMKLUWXCLQRHFX-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H31ClF2N6O2S/c1-15-6-18(28)7-20(21(15)12-35-16(2)9-31-10-17(35)3)25-26-22(32-14-33-25)8-19(39-26)11-36-24(37)4-5-34(27(36)38)13-23(29)30/h6-8,14,16-17,23,31H,4-5,9-13H2,1-3H3/t16-,17-/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)-1,3-diazinane-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)-1,3-diazinane-2,4-dione has a molecular weight of 577.10 g/mol, XLogP of 4.92, 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)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 146445097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).