(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C30H33FN10O — CID 155190271

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6CCOCC6)c5)cc34)CC2)nc1
InChIInChI=1S/C30H33FN10O/c1-30(32,23-2-4-25(31)5-3-23)24-16-33-29(34-17-24)39-10-8-38(9-11-39)28-27-14-21(18-41(27)37-20-35-28)22-15-36-40(19-22)26-6-12-42-13-7-26/h2-5,14-20,26H,6-13,32H2,1H3/t30-/m0/s1
InChIKeyRZRKZPNDSMQAAC-PMERELPUSA-N
MW568.66 g/mol
LogP3.42
Rot. Bonds6

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 155190271) has the molecular formula C30H33FN10O and a molecular weight of 568.66 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
PubChem CID155190271
Molecular FormulaC30H33FN10O
Molecular Weight568.66 g/mol
Exact Mass568.28
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6CCOCC6)c5)cc34)CC2)nc1
InChIInChI=1S/C30H33FN10O/c1-30(32,23-2-4-25(31)5-3-23)24-16-33-29(34-17-24)39-10-8-38(9-11-39)28-27-14-21(18-41(27)37-20-35-28)22-15-36-40(19-22)26-6-12-42-13-7-26/h2-5,14-20,26H,6-13,32H2,1H3/t30-/m0/s1
InChIKeyRZRKZPNDSMQAAC-PMERELPUSA-N
XLogP3.42
TPSA115.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 155190271) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C6CCOCC6)c5)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
The InChIKey is RZRKZPNDSMQAAC-PMERELPUSA-N. The full InChI is InChI=1S/C30H33FN10O/c1-30(32,23-2-4-25(31)5-3-23)24-16-33-29(34-17-24)39-10-8-38(9-11-39)28-27-14-21(18-41(27)37-20-35-28)22-15-36-40(19-22)26-6-12-42-13-7-26/h2-5,14-20,26H,6-13,32H2,1H3/t30-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 568.66 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 155190271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).