[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]cyclopropyl]methanol

C29H31FN10O — CID 155190288

IUPAC[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]cyclopropyl]methanol
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6(CO)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(16-39(25)36-19-34-26)21-13-35-40(17-21)29(18-41)6-7-29/h2-5,12-17,19,41H,6-11,18,31H2,1H3/t28-/m0/s1
InChIKeyGHPDUZPCNZVCOV-NDEPHWFRSA-N
MW554.63 g/mol
LogP2.55
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]cyclopropyl]methanol

[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]cyclopropyl]methanol (PubChem CID 155190288) 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]cyclopropyl]methanol.

Molecular Properties

Compound Name[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]cyclopropyl]methanol
PubChem CID155190288
Molecular FormulaC29H31FN10O
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Name[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]cyclopropyl]methanol
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6(CO)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(16-39(25)36-19-34-26)21-13-35-40(17-21)29(18-41)6-7-29/h2-5,12-17,19,41H,6-11,18,31H2,1H3/t28-/m0/s1
InChIKeyGHPDUZPCNZVCOV-NDEPHWFRSA-N
XLogP2.55
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 ≤ 52.55
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]cyclopropyl]methanol 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]cyclopropyl]methanol?
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]cyclopropyl]methanol (CID 155190288) 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]cyclopropyl]methanol.
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]cyclopropyl]methanol?
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]cyclopropyl]methanol is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6(CO)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]cyclopropyl]methanol?
The InChIKey is GHPDUZPCNZVCOV-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(16-39(25)36-19-34-26)21-13-35-40(17-21)29(18-41)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]cyclopropyl]methanol?
[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]cyclopropyl]methanol has a molecular weight of 554.63 g/mol, XLogP of 2.55, 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]cyclopropyl]methanol is sourced from PubChem (CID 155190288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).