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

C24H26F3N7O2 — CID 10323744

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCc1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N7O2/c1-2-16-12-17(24(25,26)27)14-19(13-16)32-23(35)34-10-8-33(9-11-34)21-20(4-3-6-29-21)36-15-18-5-7-30-22(28)31-18/h3-7,12-14H,2,8-11,15H2,1H3,(H,32,35)(H2,28,30,31)
InChIKeyOQTUTDQFLYSHDP-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.97
Rot. Bonds6

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

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10323744) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10323744
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCc1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N7O2/c1-2-16-12-17(24(25,26)27)14-19(13-16)32-23(35)34-10-8-33(9-11-34)21-20(4-3-6-29-21)36-15-18-5-7-30-22(28)31-18/h3-7,12-14H,2,8-11,15H2,1H3,(H,32,35)(H2,28,30,31)
InChIKeyOQTUTDQFLYSHDP-UHFFFAOYSA-N
XLogP3.97
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.97
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-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10323744) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCc1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is OQTUTDQFLYSHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-2-16-12-17(24(25,26)27)14-19(13-16)32-23(35)34-10-8-33(9-11-34)21-20(4-3-6-29-21)36-15-18-5-7-30-22(28)31-18/h3-7,12-14H,2,8-11,15H2,1H3,(H,32,35)(H2,28,30,31).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.97, 6 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-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10323744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).