4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine

C29H32FN11O3 — CID 118364801

IUPAC4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
SMILESCn1cc(-c2cnc3nnn(CC4CN(c5ncc(-c6ccc(OCCN7CCOCC7)c(F)c6)cn5)CCO4)c3n2)cn1
InChIInChI=1S/C29H32FN11O3/c1-38-17-22(15-34-38)25-16-31-27-28(35-25)41(37-36-27)19-23-18-40(7-11-43-23)29-32-13-21(14-33-29)20-2-3-26(24(30)12-20)44-10-6-39-4-8-42-9-5-39/h2-3,12-17,23H,4-11,18-19H2,1H3
InChIKeyOOJTWYQBPMINTM-UHFFFAOYSA-N
MW601.65 g/mol
LogP1.83
Rot. Bonds9

About 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine

4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (PubChem CID 118364801) has the molecular formula C29H32FN11O3 and a molecular weight of 601.65 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
PubChem CID118364801
Molecular FormulaC29H32FN11O3
Molecular Weight601.65 g/mol
Exact Mass601.27
IUPAC Name4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
SMILESCn1cc(-c2cnc3nnn(CC4CN(c5ncc(-c6ccc(OCCN7CCOCC7)c(F)c6)cn5)CCO4)c3n2)cn1
InChIInChI=1S/C29H32FN11O3/c1-38-17-22(15-34-38)25-16-31-27-28(35-25)41(37-36-27)19-23-18-40(7-11-43-23)29-32-13-21(14-33-29)20-2-3-26(24(30)12-20)44-10-6-39-4-8-42-9-5-39/h2-3,12-17,23H,4-11,18-19H2,1H3
InChIKeyOOJTWYQBPMINTM-UHFFFAOYSA-N
XLogP1.83
TPSA134.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The IUPAC name of 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (CID 118364801) is 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is Cn1cc(-c2cnc3nnn(CC4CN(c5ncc(-c6ccc(OCCN7CCOCC7)c(F)c6)cn5)CCO4)c3n2)cn1.
What is the InChIKey of 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The InChIKey is OOJTWYQBPMINTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN11O3/c1-38-17-22(15-34-38)25-16-31-27-28(35-25)41(37-36-27)19-23-18-40(7-11-43-23)29-32-13-21(14-33-29)20-2-3-26(24(30)12-20)44-10-6-39-4-8-42-9-5-39/h2-3,12-17,23H,4-11,18-19H2,1H3.
What are the key properties of 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine has a molecular weight of 601.65 g/mol, XLogP of 1.83, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is sourced from PubChem (CID 118364801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).