(1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol

C27H30FN9O2 — CID 118031436

About (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol

(1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol (PubChem CID 118031436) has the molecular formula C27H30FN9O2 and a molecular weight of 531.60 g/mol. Its IUPAC name is (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol.

Molecular Properties

• Compound Name: (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol
• PubChem CID: 118031436
• Molecular Formula: C27H30FN9O2
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.25
• IUPAC Name: (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4ccc([C@@H](O)CO)cc4)n3)CC2)nc1
• InChI: InChI=1S/C27H30FN9O2/c1-27(29,19-4-6-21(28)7-5-19)20-14-30-25(31-15-20)36-10-12-37(13-11-36)26-33-17-32-24(35-26)34-22-8-2-18(3-9-22)23(39)16-38/h2-9,14-15,17,23,38-39H,10-13,16,29H2,1H3,(H,32,33,34,35)/t23-,27-/m0/s1
• InChIKey: KPGKRUHGESRUOP-HOFKKMOUSA-N
• XLogP: 2.12
• TPSA: 149.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol?

The IUPAC name of (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol (CID 118031436) is (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol.

What is the SMILES notation for (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol?

The canonical SMILES for (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4ccc([C@@H](O)CO)cc4)n3)CC2)nc1.

What is the InChIKey of (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol?

The InChIKey is KPGKRUHGESRUOP-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H30FN9O2/c1-27(29,19-4-6-21(28)7-5-19)20-14-30-25(31-15-20)36-10-12-37(13-11-36)26-33-17-32-24(35-26)34-22-8-2-18(3-9-22)23(39)16-38/h2-9,14-15,17,23,38-39H,10-13,16,29H2,1H3,(H,32,33,34,35)/t23-,27-/m0/s1.

What are the key properties of (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol?

(1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol has a molecular weight of 531.60 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethane-1,2-diol is sourced from PubChem (CID 118031436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).