4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

C21H20F4N6O — CID 18545633

IUPAC4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1
InChIInChI=1S/C21H20F4N6O/c22-19(23)21(24,25)32-16-3-1-2-15(12-16)29-20-27-7-6-17(30-20)14-4-5-18(28-13-14)31-10-8-26-9-11-31/h1-7,12-13,19,26H,8-11H2,(H,27,29,30)
InChIKeyXBBMYUJVJKHDOC-UHFFFAOYSA-N
MW448.42 g/mol
LogP3.93
Rot. Bonds7

About 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine

4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (PubChem CID 18545633) has the molecular formula C21H20F4N6O and a molecular weight of 448.42 g/mol. Its IUPAC name is 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
PubChem CID18545633
Molecular FormulaC21H20F4N6O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1
InChIInChI=1S/C21H20F4N6O/c22-19(23)21(24,25)32-16-3-1-2-15(12-16)29-20-27-7-6-17(30-20)14-4-5-18(28-13-14)31-10-8-26-9-11-31/h1-7,12-13,19,26H,8-11H2,(H,27,29,30)
InChIKeyXBBMYUJVJKHDOC-UHFFFAOYSA-N
XLogP3.93
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine (CID 18545633) is 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)c1.
What is the InChIKey of 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is XBBMYUJVJKHDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O/c22-19(23)21(24,25)32-16-3-1-2-15(12-16)29-20-27-7-6-17(30-20)14-4-5-18(28-13-14)31-10-8-26-9-11-31/h1-7,12-13,19,26H,8-11H2,(H,27,29,30).
What are the key properties of 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine?
4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 448.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-piperazin-1-yl-3-pyridinyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 18545633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).