5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine

C21H20ClF3N6O — CID 164625201

IUPAC5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C21H20ClF3N6O/c1-30-7-9-31(10-8-30)15-5-6-18(26-12-15)28-20-27-13-17(22)19(29-20)32-16-4-2-3-14(11-16)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H,26,27,28,29)
InChIKeyMONPBWNFYUPTME-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.83
Rot. Bonds5

About 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine

5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine (PubChem CID 164625201) has the molecular formula C21H20ClF3N6O and a molecular weight of 464.88 g/mol. Its IUPAC name is 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
PubChem CID164625201
Molecular FormulaC21H20ClF3N6O
Molecular Weight464.88 g/mol
Exact Mass464.13
IUPAC Name5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C21H20ClF3N6O/c1-30-7-9-31(10-8-30)15-5-6-18(26-12-15)28-20-27-13-17(22)19(29-20)32-16-4-2-3-14(11-16)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H,26,27,28,29)
InChIKeyMONPBWNFYUPTME-UHFFFAOYSA-N
XLogP4.83
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine (CID 164625201) is 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(C(F)(F)F)c4)n3)nc2)CC1.
What is the InChIKey of 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
The InChIKey is MONPBWNFYUPTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O/c1-30-7-9-31(10-8-30)15-5-6-18(26-12-15)28-20-27-13-17(22)19(29-20)32-16-4-2-3-14(11-16)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H,26,27,28,29).
What are the key properties of 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine?
5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine has a molecular weight of 464.88 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[3-(trifluoromethyl)phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 164625201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).