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

C27H32ClFN6O2S — CID 146445025

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-fluoroethyl)-1,3-diazinane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCN(CCF)C4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C27H32ClFN6O2S/c1-16-8-19(28)9-21(22(16)14-34-17(2)11-30-12-18(34)3)25-26-23(31-15-32-25)10-20(38-26)13-35-24(36)4-6-33(7-5-29)27(35)37/h8-10,15,17-18,30H,4-7,11-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyPHUHEANEJMCIIU-ROUUACIJSA-N
MW559.11 g/mol
LogP4.63
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-fluoroethyl)-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-fluoroethyl)-1,3-diazinane-2,4-dione (PubChem CID 146445025) has the molecular formula C27H32ClFN6O2S and a molecular weight of 559.11 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-fluoroethyl)-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-fluoroethyl)-1,3-diazinane-2,4-dione
PubChem CID146445025
Molecular FormulaC27H32ClFN6O2S
Molecular Weight559.11 g/mol
Exact Mass558.20
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-fluoroethyl)-1,3-diazinane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCN(CCF)C4=O)sc23)c1CN1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C27H32ClFN6O2S/c1-16-8-19(28)9-21(22(16)14-34-17(2)11-30-12-18(34)3)25-26-23(31-15-32-25)10-20(38-26)13-35-24(36)4-6-33(7-5-29)27(35)37/h8-10,15,17-18,30H,4-7,11-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyPHUHEANEJMCIIU-ROUUACIJSA-N
XLogP4.63
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.11
LogP ≤ 54.63
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-fluoroethyl)-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-fluoroethyl)-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-fluoroethyl)-1,3-diazinane-2,4-dione (CID 146445025) 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-fluoroethyl)-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-fluoroethyl)-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-fluoroethyl)-1,3-diazinane-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCN(CCF)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-fluoroethyl)-1,3-diazinane-2,4-dione?
The InChIKey is PHUHEANEJMCIIU-ROUUACIJSA-N. The full InChI is InChI=1S/C27H32ClFN6O2S/c1-16-8-19(28)9-21(22(16)14-34-17(2)11-30-12-18(34)3)25-26-23(31-15-32-25)10-20(38-26)13-35-24(36)4-6-33(7-5-29)27(35)37/h8-10,15,17-18,30H,4-7,11-14H2,1-3H3/t17-,18-/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-fluoroethyl)-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-fluoroethyl)-1,3-diazinane-2,4-dione has a molecular weight of 559.11 g/mol, XLogP of 4.63, 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-fluoroethyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 146445025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).