1-[[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]methyl]cyclopropan-1-ol

C29H31FN10O — CID 155190314

IUPAC1-[[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]methyl]cyclopropan-1-ol
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6(O)CC6)c5)cc34)CC2)nc1
InChIInChI=1S/C29H31FN10O/c1-28(31,22-2-4-24(30)5-3-22)23-14-32-27(33-15-23)38-10-8-37(9-11-38)26-25-12-20(17-40(25)36-19-34-26)21-13-35-39(16-21)18-29(41)6-7-29/h2-5,12-17,19,41H,6-11,18,31H2,1H3/t28-/m0/s1
InChIKeyFYXLQAOYYVZSSW-NDEPHWFRSA-N
MW554.63 g/mol
LogP2.60
Rot. Bonds7

About 1-[[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]methyl]cyclopropan-1-ol

1-[[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]methyl]cyclopropan-1-ol (PubChem CID 155190314) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is 1-[[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]methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[[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]methyl]cyclopropan-1-ol
PubChem CID155190314
Molecular FormulaC29H31FN10O
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Name1-[[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]methyl]cyclopropan-1-ol
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6(O)CC6)c5)cc34)CC2)nc1
InChIInChI=1S/C29H31FN10O/c1-28(31,22-2-4-24(30)5-3-22)23-14-32-27(33-15-23)38-10-8-37(9-11-38)26-25-12-20(17-40(25)36-19-34-26)21-13-35-39(16-21)18-29(41)6-7-29/h2-5,12-17,19,41H,6-11,18,31H2,1H3/t28-/m0/s1
InChIKeyFYXLQAOYYVZSSW-NDEPHWFRSA-N
XLogP2.60
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[[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]methyl]cyclopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]methyl]cyclopropan-1-ol?
The IUPAC name of 1-[[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]methyl]cyclopropan-1-ol (CID 155190314) is 1-[[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]methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[[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]methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[[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]methyl]cyclopropan-1-ol is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6(O)CC6)c5)cc34)CC2)nc1.
What is the InChIKey of 1-[[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]methyl]cyclopropan-1-ol?
The InChIKey is FYXLQAOYYVZSSW-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31FN10O/c1-28(31,22-2-4-24(30)5-3-22)23-14-32-27(33-15-23)38-10-8-37(9-11-38)26-25-12-20(17-40(25)36-19-34-26)21-13-35-39(16-21)18-29(41)6-7-29/h2-5,12-17,19,41H,6-11,18,31H2,1H3/t28-/m0/s1.
What are the key properties of 1-[[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]methyl]cyclopropan-1-ol?
1-[[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]methyl]cyclopropan-1-ol has a molecular weight of 554.63 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]methyl]cyclopropan-1-ol is sourced from PubChem (CID 155190314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).