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

C24H31F2N5OS — CID 53325901

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

2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 53325901) has the molecular formula C24H31F2N5OS and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

• Compound Name: 2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• PubChem CID: 53325901
• Molecular Formula: C24H31F2N5OS
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.22
• IUPAC Name: 2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• SMILES: CC(C)NCC(Cc1ccc(F)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1
• InChI: InChI=1S/C24H31F2N5OS/c1-15(2)27-12-18(10-17-4-5-19(25)20(26)11-17)24(32)31-8-6-30(7-9-31)23-22-16(3)33-13-21(22)28-14-29-23/h4-5,11,14-16,18,27H,6-10,12-13H2,1-3H3/t16-,18?/m0/s1
• InChIKey: FJSOOWAXPRYKKH-ATNAJCNCSA-N
• XLogP: 3.57
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 53325901) is 2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

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

The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(Cc1ccc(F)c(F)c1)C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1.

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

The InChIKey is FJSOOWAXPRYKKH-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H31F2N5OS/c1-15(2)27-12-18(10-17-4-5-19(25)20(26)11-17)24(32)31-8-6-30(7-9-31)23-22-16(3)33-13-21(22)28-14-29-23/h4-5,11,14-16,18,27H,6-10,12-13H2,1-3H3/t16-,18?/m0/s1.

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

2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 475.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-difluorophenyl)methyl]-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 53325901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).