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

C23H21F6N7O2 — CID 10392539

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESNc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H21F6N7O2/c24-22(25,26)14-10-15(23(27,28)29)12-17(11-14)34-21(37)36-8-6-35(7-9-36)19-18(2-1-4-31-19)38-13-16-3-5-32-20(30)33-16/h1-5,10-12H,6-9,13H2,(H,34,37)(H2,30,32,33)
InChIKeyJPHSPQNJWYXYJO-UHFFFAOYSA-N
MW541.46 g/mol
LogP4.42
Rot. Bonds5

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

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10392539) has the molecular formula C23H21F6N7O2 and a molecular weight of 541.46 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10392539
Molecular FormulaC23H21F6N7O2
Molecular Weight541.46 g/mol
Exact Mass541.17
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESNc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H21F6N7O2/c24-22(25,26)14-10-15(23(27,28)29)12-17(11-14)34-21(37)36-8-6-35(7-9-36)19-18(2-1-4-31-19)38-13-16-3-5-32-20(30)33-16/h1-5,10-12H,6-9,13H2,(H,34,37)(H2,30,32,33)
InChIKeyJPHSPQNJWYXYJO-UHFFFAOYSA-N
XLogP4.42
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 54.42
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-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10392539) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is Nc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is JPHSPQNJWYXYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N7O2/c24-22(25,26)14-10-15(23(27,28)29)12-17(11-14)34-21(37)36-8-6-35(7-9-36)19-18(2-1-4-31-19)38-13-16-3-5-32-20(30)33-16/h1-5,10-12H,6-9,13H2,(H,34,37)(H2,30,32,33).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 541.46 g/mol, XLogP of 4.42, 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-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10392539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).