4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C22H21F4N7O2 — CID 10255056

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESNc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)CC2)n1
InChIInChI=1S/C22H21F4N7O2/c23-16-4-3-14(22(24,25)26)12-17(16)31-21(34)33-10-8-32(9-11-33)19-18(2-1-6-28-19)35-13-15-5-7-29-20(27)30-15/h1-7,12H,8-11,13H2,(H,31,34)(H2,27,29,30)
InChIKeyUEIUUEFVKVCWOR-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.54
Rot. Bonds5

About 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10255056) has the molecular formula C22H21F4N7O2 and a molecular weight of 491.45 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10255056
Molecular FormulaC22H21F4N7O2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESNc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)CC2)n1
InChIInChI=1S/C22H21F4N7O2/c23-16-4-3-14(22(24,25)26)12-17(16)31-21(34)33-10-8-32(9-11-33)19-18(2-1-6-28-19)35-13-15-5-7-29-20(27)30-15/h1-7,12H,8-11,13H2,(H,31,34)(H2,27,29,30)
InChIKeyUEIUUEFVKVCWOR-UHFFFAOYSA-N
XLogP3.54
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10255056) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide is Nc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)CC2)n1.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is UEIUUEFVKVCWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O2/c23-16-4-3-14(22(24,25)26)12-17(16)31-21(34)33-10-8-32(9-11-33)19-18(2-1-6-28-19)35-13-15-5-7-29-20(27)30-15/h1-7,12H,8-11,13H2,(H,31,34)(H2,27,29,30).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10255056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).