2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine

C28H31FN10OS — CID 144831611

IUPAC2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
SMILESFC1=CCCC=C1Sc1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6CNCCO6)c5)cc34)CC2)nc1
InChIInChI=1S/C28H31FN10OS/c29-24-3-1-2-4-26(24)41-23-14-31-28(32-15-23)37-8-6-36(7-9-37)27-25-11-20(17-39(25)35-19-33-27)21-12-34-38(16-21)18-22-13-30-5-10-40-22/h3-4,11-12,14-17,19,22,30H,1-2,5-10,13,18H2
InChIKeyZOZSAZOWDZPAJF-UHFFFAOYSA-N
MW574.69 g/mol
LogP3.32
Rot. Bonds7

About 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine

2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine (PubChem CID 144831611) has the molecular formula C28H31FN10OS and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine.

Molecular Properties

Compound Name2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
PubChem CID144831611
Molecular FormulaC28H31FN10OS
Molecular Weight574.69 g/mol
Exact Mass574.24
IUPAC Name2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
SMILESFC1=CCCC=C1Sc1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6CNCCO6)c5)cc34)CC2)nc1
InChIInChI=1S/C28H31FN10OS/c29-24-3-1-2-4-26(24)41-23-14-31-28(32-15-23)37-8-6-36(7-9-37)27-25-11-20(17-39(25)35-19-33-27)21-12-34-38(16-21)18-22-13-30-5-10-40-22/h3-4,11-12,14-17,19,22,30H,1-2,5-10,13,18H2
InChIKeyZOZSAZOWDZPAJF-UHFFFAOYSA-N
XLogP3.32
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

Bay-41-8543
CID 9953906
Vabametkib
CID 73504719
US9266891, III-19
CID 90161075
5-[4-(Aminomethyl)-1-piperidinyl]-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11568346
5-(4-aminopiperidin-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11575452
1-(2-ethoxyethyl)-3-ethyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 11647832
1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 46887035
1-(2-ethoxyethyl)-3-ethyl-5-(4-methylpiperazin-1-yl)-N-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46888560
1-(2-ethoxyethyl)-3-ethyl-N7-(4-methylpyridin-2-yl)-N5-(piperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888595
1-(2-ethoxyethyl)-3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888597
1-(2-ethoxyethyl)-3-ethyl-N7-(4-methylpyridin-2-yl)-N5-(piperidin-4-ylmethyl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888659
US9266891, III-28
CID 73891130

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?
The IUPAC name of 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine (CID 144831611) is 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine.
What is the SMILES notation for 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?
The canonical SMILES for 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine is FC1=CCCC=C1Sc1cnc(N2CCN(c3ncnn4cc(-c5cnn(CC6CNCCO6)c5)cc34)CC2)nc1.
What is the InChIKey of 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?
The InChIKey is ZOZSAZOWDZPAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN10OS/c29-24-3-1-2-4-26(24)41-23-14-31-28(32-15-23)37-8-6-36(7-9-37)27-25-11-20(17-39(25)35-19-33-27)21-12-34-38(16-21)18-22-13-30-5-10-40-22/h3-4,11-12,14-17,19,22,30H,1-2,5-10,13,18H2.
What are the key properties of 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?
2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine has a molecular weight of 574.69 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[5-(6-fluorocyclohexa-1,5-dien-1-yl)sulfanylpyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine is sourced from PubChem (CID 144831611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).