3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2-fluoroethyl)-1,3-diazinane-2,4-dione

C27H31ClFN5O3S — CID 146445059

About 3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-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-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2-fluoroethyl)-1,3-diazinane-2,4-dione (PubChem CID 146445059) has the molecular formula C27H31ClFN5O3S and a molecular weight of 560.10 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2-fluoroethyl)-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2-fluoroethyl)-1,3-diazinane-2,4-dione
• PubChem CID: 146445059
• Molecular Formula: C27H31ClFN5O3S
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.18
• IUPAC Name: 3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2-fluoroethyl)-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCN(CCF)C4=O)sc23)c1C[C@@H]1CNCC(C)(C)O1
• InChI: InChI=1S/C27H31ClFN5O3S/c1-16-8-17(28)9-21(20(16)10-18-12-30-14-27(2,3)37-18)24-25-22(31-15-32-24)11-19(38-25)13-34-23(35)4-6-33(7-5-29)26(34)36/h8-9,11,15,18,30H,4-7,10,12-14H2,1-3H3/t18-/m1/s1
• InChIKey: QZDURBJZTBBJMJ-GOSISDBHSA-N
• XLogP: 4.75
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-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-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2-fluoroethyl)-1,3-diazinane-2,4-dione (CID 146445059) is 3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-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-[[(2R)-6,6-dimethylmorpholin-2-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-[[(2R)-6,6-dimethylmorpholin-2-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)c1C[C@@H]1CNCC(C)(C)O1.

What is the InChIKey of 3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2-fluoroethyl)-1,3-diazinane-2,4-dione?

The InChIKey is QZDURBJZTBBJMJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31ClFN5O3S/c1-16-8-17(28)9-21(20(16)10-18-12-30-14-27(2,3)37-18)24-25-22(31-15-32-24)11-19(38-25)13-34-23(35)4-6-33(7-5-29)26(34)36/h8-9,11,15,18,30H,4-7,10,12-14H2,1-3H3/t18-/m1/s1.

What are the key properties of 3-[[4-[5-chloro-2-[[(2R)-6,6-dimethylmorpholin-2-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-[[(2R)-6,6-dimethylmorpholin-2-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 560.10 g/mol, XLogP of 4.75, 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-[[(2R)-6,6-dimethylmorpholin-2-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 146445059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).