5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C20H15ClF3N7 — CID 164628181

IUPAC5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCn1cc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cn1
InChIInChI=1S/C20H15ClF3N7/c1-31-11-13(9-27-31)12-5-6-17(25-8-12)29-19-26-10-16(21)18(30-19)28-15-4-2-3-14(7-15)20(22,23)24/h2-11H,1H3,(H2,25,26,28,29,30)
InChIKeyYTXYIJYKTPPNAA-UHFFFAOYSA-N
MW445.84 g/mol
LogP5.43
Rot. Bonds5

About 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 164628181) has the molecular formula C20H15ClF3N7 and a molecular weight of 445.84 g/mol. Its IUPAC name is 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID164628181
Molecular FormulaC20H15ClF3N7
Molecular Weight445.84 g/mol
Exact Mass445.10
IUPAC Name5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCn1cc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cn1
InChIInChI=1S/C20H15ClF3N7/c1-31-11-13(9-27-31)12-5-6-17(25-8-12)29-19-26-10-16(21)18(30-19)28-15-4-2-3-14(7-15)20(22,23)24/h2-11H,1H3,(H2,25,26,28,29,30)
InChIKeyYTXYIJYKTPPNAA-UHFFFAOYSA-N
XLogP5.43
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.84
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 164628181) is 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cn1cc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cn1.
What is the InChIKey of 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YTXYIJYKTPPNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N7/c1-31-11-13(9-27-31)12-5-6-17(25-8-12)29-19-26-10-16(21)18(30-19)28-15-4-2-3-14(7-15)20(22,23)24/h2-11H,1H3,(H2,25,26,28,29,30).
What are the key properties of 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 445.84 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164628181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).