(3R,4S)-4-[4-[4-[4-[5-[(1S)-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 155190277

IUPAC(3R,4S)-4-[4-[4-[4-[5-[(1S)-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
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6COC[C@@H]6O)c5)cc34)CC2)nc1
InChIInChI=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
InChIKeyJIASVOREYRNRSN-ZEZDXWPOSA-N
MW570.63 g/mol
LogP2.00
Rot. Bonds6

About (3R,4S)-4-[4-[4-[4-[5-[(1S)-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-[(1S)-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 155190277) 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-[(1S)-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-[(1S)-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 CID155190277
Molecular FormulaC29H31FN10O2
Molecular Weight570.63 g/mol
Exact Mass570.26
IUPAC Name(3R,4S)-4-[4-[4-[4-[5-[(1S)-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
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn([C@H]6COC[C@@H]6O)c5)cc34)CC2)nc1
InChIInChI=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
InChIKeyJIASVOREYRNRSN-ZEZDXWPOSA-N
XLogP2.00
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3R,4S)-4-[4-[4-[4-[5-[(1S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[4-[4-[5-[(1S)-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-[(1S)-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 155190277) is (3R,4S)-4-[4-[4-[4-[5-[(1S)-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-[(1S)-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-[(1S)-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 C[C@](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-[(1S)-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-ZEZDXWPOSA-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-[(1S)-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-[(1S)-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-[(1S)-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 155190277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).