2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol

C20H27F2N5O — CID 98769653

About 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol

2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol (PubChem CID 98769653) has the molecular formula C20H27F2N5O and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol
• PubChem CID: 98769653
• Molecular Formula: C20H27F2N5O
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.22
• IUPAC Name: 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol
• SMILES: CC(C)Nc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)n1
• InChI: InChI=1S/C20H27F2N5O/c1-14(2)24-19-5-7-23-20(25-19)27-9-8-26(16(13-27)6-10-28)12-15-3-4-17(21)18(22)11-15/h3-5,7,11,14,16,28H,6,8-10,12-13H2,1-2H3,(H,23,24,25)/t16-/m0/s1
• InChIKey: WTWFKEWOEJQAKM-INIZCTEOSA-N
• XLogP: 2.65
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol (CID 98769653) is 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol.

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

The canonical SMILES for 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol is CC(C)Nc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)n1.

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

The InChIKey is WTWFKEWOEJQAKM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27F2N5O/c1-14(2)24-19-5-7-23-20(25-19)27-9-8-26(16(13-27)6-10-28)12-15-3-4-17(21)18(22)11-15/h3-5,7,11,14,16,28H,6,8-10,12-13H2,1-2H3,(H,23,24,25)/t16-/m0/s1.

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

2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol has a molecular weight of 391.47 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-[4-(propan-2-ylamino)pyrimidin-2-yl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98769653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).