2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide

C21H28FN5O2 — CID 122294488

IUPAC2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide
SMILESCc1cc(N2CCCCC2)nc(NCCNC(=O)C(C)Oc2ccccc2F)n1
InChIInChI=1S/C21H28FN5O2/c1-15-14-19(27-12-6-3-7-13-27)26-21(25-15)24-11-10-23-20(28)16(2)29-18-9-5-4-8-17(18)22/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyBSFBQTDEJCMPFP-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.91
Rot. Bonds8

About 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide

2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide (PubChem CID 122294488) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide
PubChem CID122294488
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide
SMILESCc1cc(N2CCCCC2)nc(NCCNC(=O)C(C)Oc2ccccc2F)n1
InChIInChI=1S/C21H28FN5O2/c1-15-14-19(27-12-6-3-7-13-27)26-21(25-15)24-11-10-23-20(28)16(2)29-18-9-5-4-8-17(18)22/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyBSFBQTDEJCMPFP-UHFFFAOYSA-N
XLogP2.91
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenoxy)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propanamide
CID 122352509
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294332
2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075195
3,4-difluoro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294334
1-(2,6-difluorophenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
CID 122294845
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-(trifluoromethoxy)benzamide
CID 122294939
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
2-ethyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 121075133
N-[2-(2-fluorophenyl)ethyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909263
3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294494
1-(2-fluorophenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295051
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide?
The IUPAC name of 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide (CID 122294488) is 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide.
What is the SMILES notation for 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide?
The canonical SMILES for 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide is Cc1cc(N2CCCCC2)nc(NCCNC(=O)C(C)Oc2ccccc2F)n1.
What is the InChIKey of 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide?
The InChIKey is BSFBQTDEJCMPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-15-14-19(27-12-6-3-7-13-27)26-21(25-15)24-11-10-23-20(28)16(2)29-18-9-5-4-8-17(18)22/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide?
2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide has a molecular weight of 401.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propanamide is sourced from PubChem (CID 122294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).