2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C24H29ClFN5OS — CID 53321918

About 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 53321918) has the molecular formula C24H29ClFN5OS and a molecular weight of 490.05 g/mol. Its IUPAC name is 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 53321918
• Molecular Formula: C24H29ClFN5OS
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.18
• IUPAC Name: 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC4(N)CC4)CC3)c21
• InChI: InChI=1S/C24H29ClFN5OS/c1-15-21-20(13-33-15)28-14-29-22(21)30-6-8-31(9-7-30)23(32)17(12-24(27)4-5-24)10-16-2-3-18(25)19(26)11-16/h2-3,11,14-15,17H,4-10,12-13,27H2,1H3/t15-,17?/m0/s1
• InChIKey: WDUQEQSHKQERBV-MYJWUSKBSA-N
• XLogP: 3.97
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 53321918) is 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(Cc4ccc(Cl)c(F)c4)CC4(N)CC4)CC3)c21.

What is the InChIKey of 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is WDUQEQSHKQERBV-MYJWUSKBSA-N. The full InChI is InChI=1S/C24H29ClFN5OS/c1-15-21-20(13-33-15)28-14-29-22(21)30-6-8-31(9-7-30)23(32)17(12-24(27)4-5-24)10-16-2-3-18(25)19(26)11-16/h2-3,11,14-15,17H,4-10,12-13,27H2,1H3/t15-,17?/m0/s1.

What are the key properties of 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 490.05 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminocyclopropyl)methyl]-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53321918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).