2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

C23H27FN6O3 — CID 69093499

IUPAC2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2C)cc1F
InChIInChI=1S/C23H27FN6O3/c1-3-8-33-20-5-4-17(11-19(20)24)22-16(2)12-25-23(28-22)27-18-13-26-30(14-18)15-21(31)29-6-9-32-10-7-29/h4-5,11-14H,3,6-10,15H2,1-2H3,(H,25,27,28)
InChIKeySJFTYWDXMSLMCM-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.18
Rot. Bonds8

About 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 69093499) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID69093499
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2C)cc1F
InChIInChI=1S/C23H27FN6O3/c1-3-8-33-20-5-4-17(11-19(20)24)22-16(2)12-25-23(28-22)27-18-13-26-30(14-18)15-21(31)29-6-9-32-10-7-29/h4-5,11-14H,3,6-10,15H2,1-2H3,(H,25,27,28)
InChIKeySJFTYWDXMSLMCM-UHFFFAOYSA-N
XLogP3.18
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 69093499) is 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is CCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2C)cc1F.
What is the InChIKey of 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is SJFTYWDXMSLMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-3-8-33-20-5-4-17(11-19(20)24)22-16(2)12-25-23(28-22)27-18-13-26-30(14-18)15-21(31)29-6-9-32-10-7-29/h4-5,11-14H,3,6-10,15H2,1-2H3,(H,25,27,28).
What are the key properties of 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 454.51 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 69093499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).