1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid

C26H35F4N7O4 — CID 170437488

IUPAC1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCCC(F)CNc1ncc(-c2ccc(N3CCN(C)CC3=O)cn2)c(NC2CCC(O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34FN7O2.C2HF3O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)15-22(32)34;3-2(4,5)1(6)7/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30);(H,6,7)
InChIKeyMZYGOFTYAYMKNL-UHFFFAOYSA-N
MW585.60 g/mol
LogP3.33
Rot. Bonds8

About 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid

1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 170437488) has the molecular formula C26H35F4N7O4 and a molecular weight of 585.60 g/mol. Its IUPAC name is 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID170437488
Molecular FormulaC26H35F4N7O4
Molecular Weight585.60 g/mol
Exact Mass585.27
IUPAC Name1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCCC(F)CNc1ncc(-c2ccc(N3CCN(C)CC3=O)cn2)c(NC2CCC(O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34FN7O2.C2HF3O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)15-22(32)34;3-2(4,5)1(6)7/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30);(H,6,7)
InChIKeyMZYGOFTYAYMKNL-UHFFFAOYSA-N
XLogP3.33
TPSA143.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.60
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid (CID 170437488) is 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid is CCC(F)CNc1ncc(-c2ccc(N3CCN(C)CC3=O)cn2)c(NC2CCC(O)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MZYGOFTYAYMKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN7O2.C2HF3O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)15-22(32)34;3-2(4,5)1(6)7/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30);(H,6,7).
What are the key properties of 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid?
1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 585.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2-fluorobutylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170437488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).