[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155839593

IUPAC[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCOCC2c2nccc(NC3CCCC3)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-23-9-7-14(22-23)18(25)24-10-11-26-12-15(24)17-19-8-6-16(21-17)20-13-4-2-3-5-13;3-2(4,5)1(6)7/h6-9,13,15H,2-5,10-12H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyVZLPQDBXTKWSDG-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.41
Rot. Bonds4

About [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid

[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155839593) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155839593
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)N2CCOCC2c2nccc(NC3CCCC3)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-23-9-7-14(22-23)18(25)24-10-11-26-12-15(24)17-19-8-6-16(21-17)20-13-4-2-3-5-13;3-2(4,5)1(6)7/h6-9,13,15H,2-5,10-12H2,1H3,(H,19,20,21);(H,6,7)
InChIKeyVZLPQDBXTKWSDG-UHFFFAOYSA-N
XLogP2.41
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155839593) is [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)N2CCOCC2c2nccc(NC3CCCC3)n2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VZLPQDBXTKWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-23-9-7-14(22-23)18(25)24-10-11-26-12-15(24)17-19-8-6-16(21-17)20-13-4-2-3-5-13;3-2(4,5)1(6)7/h6-9,13,15H,2-5,10-12H2,1H3,(H,19,20,21);(H,6,7).
What are the key properties of [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).