(3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol

C29H31FN10O2 — CID 155190278

About (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol

(3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol (PubChem CID 155190278) has the molecular formula C29H31FN10O2 and a molecular weight of 570.63 g/mol. Its IUPAC name is (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol
• PubChem CID: 155190278
• Molecular Formula: C29H31FN10O2
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.26
• IUPAC Name: (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol
• SMILES: CC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6COC[C@@H]6O)c5)cc34)CC2)nc1
• InChI: InChI=1S/C29H31FN10O2/c1-29(31,21-2-4-23(30)5-3-21)22-12-32-28(33-13-22)38-8-6-37(7-9-38)27-24-10-19(14-39(24)36-18-34-27)20-11-35-40(15-20)25-16-42-17-26(25)41/h2-5,10-15,18,25-26,41H,6-9,16-17,31H2,1H3/t25-,26-,29?/m0/s1
• InChIKey: JIASVOREYRNRSN-QEGCZXFXSA-N
• XLogP: 2.00
• TPSA: 135.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol?

The IUPAC name of (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol (CID 155190278) is (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol.

What is the SMILES notation for (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol?

The canonical SMILES for (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol is CC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6COC[C@@H]6O)c5)cc34)CC2)nc1.

What is the InChIKey of (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol?

The InChIKey is JIASVOREYRNRSN-QEGCZXFXSA-N. The full InChI is InChI=1S/C29H31FN10O2/c1-29(31,21-2-4-23(30)5-3-21)22-12-32-28(33-13-22)38-8-6-37(7-9-38)27-24-10-19(14-39(24)36-18-34-27)20-11-35-40(15-20)25-16-42-17-26(25)41/h2-5,10-15,18,25-26,41H,6-9,16-17,31H2,1H3/t25-,26-,29?/m0/s1.

What are the key properties of (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol?

(3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol has a molecular weight of 570.63 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[4-[4-[4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 155190278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).