4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid

C23H29F4N9O2S — CID 167922449

IUPAC4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(F)CN1CCN(c2nc(NCc3csc(-c4ccn(C)n4)n3)nc(C3CC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28FN9S.C2HF3O2/c1-14(22)12-30-7-9-31(10-8-30)21-26-18(15-3-4-15)25-20(27-21)23-11-16-13-32-19(24-16)17-5-6-29(2)28-17;3-2(4,5)1(6)7/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,23,25,26,27);(H,6,7)
InChIKeyKOCDKHJAOYUSGS-UHFFFAOYSA-N
MW571.61 g/mol
LogP3.33
Rot. Bonds8

About 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid

4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 167922449) has the molecular formula C23H29F4N9O2S and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID167922449
Molecular FormulaC23H29F4N9O2S
Molecular Weight571.61 g/mol
Exact Mass571.21
IUPAC Name4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(F)CN1CCN(c2nc(NCc3csc(-c4ccn(C)n4)n3)nc(C3CC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28FN9S.C2HF3O2/c1-14(22)12-30-7-9-31(10-8-30)21-26-18(15-3-4-15)25-20(27-21)23-11-16-13-32-19(24-16)17-5-6-29(2)28-17;3-2(4,5)1(6)7/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,23,25,26,27);(H,6,7)
InChIKeyKOCDKHJAOYUSGS-UHFFFAOYSA-N
XLogP3.33
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid (CID 167922449) is 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid is CC(F)CN1CCN(c2nc(NCc3csc(-c4ccn(C)n4)n3)nc(C3CC3)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KOCDKHJAOYUSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN9S.C2HF3O2/c1-14(22)12-30-7-9-31(10-8-30)21-26-18(15-3-4-15)25-20(27-21)23-11-16-13-32-19(24-16)17-5-6-29(2)28-17;3-2(4,5)1(6)7/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,23,25,26,27);(H,6,7).
What are the key properties of 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid?
4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 571.61 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[4-(2-fluoropropyl)piperazin-1-yl]-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-1,3,5-triazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167922449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).